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CHEMDIV-ZINC00391076

 MMsINC code: MMs00849939
Type: Neutral
Formula: C15H12N4O
SMILES:   Oc1ccccc1-c1nc(nc(n1)N)-c1ccccc1
InChI:   InChI=1/C15H12N4O/c16-15-18-13(10-6-2-1-3-7-10)17-14(19-15)11-8-4-5-9-12(11)20/h1-9,20H,(H2,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.288 g/mol  logS: -5.78219  SlogP: 2.4934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00179784  Sterimol/B1: 2.09729  Sterimol/B2: 2.1943  Sterimol/B3: 3.58147
  Sterimol/B4: 7.25433  Sterimol/L: 14.6067 
 
 Surface and Volume Properties
  Accessible surface: 488.892  Positive charged surface: 276.902  Negative charged surface: 200.919  Volume: 249.625
  Hydrophobic surface: 344.246  Hydrophilic surface: 144.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.