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PUBCHEM-ZINC01020860

 MMsINC code: MMs02758954
Type: Neutral
Formula: C13H12N4O2
SMILES:   O=C1N(CCc2nc([nH]n2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C13H12N4O2/c1-8-14-11(16-15-8)6-7-17-12(18)9-4-2-3-5-10(9)13(17)19/h2-5H,6-7H2,1H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.265 g/mol  logS: -2.18671  SlogP: 0.95179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201205  Sterimol/B1: 2.71679  Sterimol/B2: 2.74682  Sterimol/B3: 3.13997
  Sterimol/B4: 5.04602  Sterimol/L: 16.1712 
 
 Surface and Volume Properties
  Accessible surface: 484.808  Positive charged surface: 297.007  Negative charged surface: 187.801  Volume: 233.375
  Hydrophobic surface: 330.051  Hydrophilic surface: 154.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.