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PUBCHEM-ZINC05999315

 MMsINC code: MMs03483394
Type: Neutral
Formula: C15H13N3O
SMILES:   Oc1ccc(cc1)-c1nc([nH]n1)Cc1ccccc1
InChI:   InChI=1/C15H13N3O/c19-13-8-6-12(7-9-13)15-16-14(17-18-15)10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -3.94184  SlogP: 2.76807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745614  Sterimol/B1: 2.65125  Sterimol/B2: 2.97167  Sterimol/B3: 4.51974
  Sterimol/B4: 6.77747  Sterimol/L: 14.1992 
 
 Surface and Volume Properties
  Accessible surface: 494.356  Positive charged surface: 297.131  Negative charged surface: 197.225  Volume: 244.375
  Hydrophobic surface: 377.003  Hydrophilic surface: 117.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.