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PUBCHEM-ZINC05818496

 MMsINC code: MMs03397630
Type: Neutral
Formula: C13H12N4O
SMILES:   O(Cc1cc(ccc1)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C13H12N4O/c1-9-3-2-4-10(5-9)6-18-13-11-12(15-7-14-11)16-8-17-13/h2-5,7-8H,6H2,1H3,(H,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.266 g/mol  logS: -4.0754  SlogP: 2.50672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108687  Sterimol/B1: 2.16031  Sterimol/B2: 3.4837  Sterimol/B3: 5.48433
  Sterimol/B4: 5.67132  Sterimol/L: 14.0107 
 
 Surface and Volume Properties
  Accessible surface: 477.69  Positive charged surface: 336.437  Negative charged surface: 141.253  Volume: 230
  Hydrophobic surface: 346.81  Hydrophilic surface: 130.88
 
 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.