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NCID-ZINC05395587

 MMsINC code: MMs02458872
Type: Neutral
Formula: C15H23N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCCC(O)(C)C)c2nc1
InChI:   InChI=1/C15H23N5O5/c1-15(2,24)3-4-16-12-9-13(18-6-17-12)20(7-19-9)14-11(23)10(22)8(5-21)25-14/h6-8,10-11,14,21-24H,3-5H2,1-2H3,(H,16,17,18)/t8-,10+,11+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.379 g/mol  logS: -1.69191  SlogP: -0.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375444  Sterimol/B1: 2.34938  Sterimol/B2: 4.54422  Sterimol/B3: 4.85207
  Sterimol/B4: 5.12386  Sterimol/L: 17.9379 
 
 Surface and Volume Properties
  Accessible surface: 606.884  Positive charged surface: 460.264  Negative charged surface: 146.62  Volume: 316.75
  Hydrophobic surface: 284.199  Hydrophilic surface: 322.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs02458873
NCID-ZINC05395587