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PUBCHEM-ZINC01292943

 MMsINC code: MMs02795855
Type: Neutral
Formula: C15H12N4O2
SMILES:   OC(=O)c1c2c(ncnc2NCc2cccnc2)ccc1
InChI:   InChI=1/C15H12N4O2/c20-15(21)11-4-1-5-12-13(11)14(19-9-18-12)17-8-10-3-2-6-16-7-10/h1-7,9H,8H2,(H,20,21)(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.287 g/mol  logS: -2.7213  SlogP: 2.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669559  Sterimol/B1: 3.11204  Sterimol/B2: 3.54512  Sterimol/B3: 3.63268
  Sterimol/B4: 6.86153  Sterimol/L: 14.4477 
 
 Surface and Volume Properties
  Accessible surface: 481.361  Positive charged surface: 313.872  Negative charged surface: 162.361  Volume: 255
  Hydrophobic surface: 326.379  Hydrophilic surface: 154.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02795856
PUBCHEM-ZINC01292943