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PUBCHEM-ZINC01293157

 MMsINC code: MMs02796044
Type: Neutral
Formula: C15H12N4O2
SMILES:   OC(=O)c1cc2ncnc(NCc3cccnc3)c2cc1
InChI:   InChI=1/C15H12N4O2/c20-15(21)11-3-4-12-13(6-11)18-9-19-14(12)17-8-10-2-1-5-16-7-10/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)=47.5605 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: 0.044243  Sterimol/B1: 2.5537  Sterimol/B2: 3.30865  Sterimol/B3: 4.68109
  Sterimol/B4: 6.979  Sterimol/L: 15.7409 
 
 Surface and Volume Properties
  Accessible surface: 503.945  Positive charged surface: 334.017  Negative charged surface: 164.758  Volume: 255.375
  Hydrophobic surface: 311.581  Hydrophilic surface: 192.364
 
 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


MMs02796045
PUBCHEM-ZINC01293157