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NCID-ZINC05327839

 MMsINC code: MMs02451157
Type: Neutral
Formula: C20H29N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC\C=C(/CCC=C(C)C)\C)c2nc1
InChI:   InChI=1/C20H29N5O4/c1-12(2)5-4-6-13(3)7-8-21-18-15-19(23-10-22-18)25(11-24-15)20-17(28)16(27)14(9-26)29-20/h5,7,10-11,14,16-17,20,26-28H,4,6,8-9H2,1-3H3,(H,21,22,23)/b13-7+/t14-,16+,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.483 g/mol  logS: -4.04915  SlogP: 1.6379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301978  Sterimol/B1: 2.51523  Sterimol/B2: 3.33165  Sterimol/B3: 3.98363
  Sterimol/B4: 8.96743  Sterimol/L: 20.464 
 
 Surface and Volume Properties
  Accessible surface: 730.818  Positive charged surface: 555.257  Negative charged surface: 175.561  Volume: 393.75
  Hydrophobic surface: 467.348  Hydrophilic surface: 263.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02451158
NCID-ZINC05327839