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NCID-ZINC05811707

 MMsINC code: MMs02501003
Type: Neutral
Formula: C21H27N5O11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(OC)N(C)
C(=O)c2nc1N
InChI:   InChI=1/C21H27N5O11/c1-8(27)33-7-12-14(34-9(2)28)15(35-10(3)29)16(36-11(4)30)19(37-12)26-17-13(23-20(26)22)18(31)25(5)21(24-17)32-6/h12,14-16,19H,7H2,1-6H3,(H2,22,23)/t12-,14-,15+,16+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.471 g/mol  logS: -3.28164  SlogP: -0.4641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255556  Sterimol/B1: 2.22753  Sterimol/B2: 5.87678  Sterimol/B3: 5.87898
  Sterimol/B4: 12.6068  Sterimol/L: 17.3369 
 
 Surface and Volume Properties
  Accessible surface: 788.981  Positive charged surface: 540.148  Negative charged surface: 248.833  Volume: 445.125
  Hydrophobic surface: 557.774  Hydrophilic surface: 231.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.