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PUBCHEM-ZINC06161288

 MMsINC code: MMs03572586
Type: Neutral
Formula: C16H12N4O2
SMILES:   Oc1nc(nc2c1cccc2)C(=O)N\N=C\c1ccccc1
InChI:   InChI=1/C16H12N4O2/c21-15-12-8-4-5-9-13(12)18-14(19-15)16(22)20-17-10-11-6-2-1-3-7-11/h1-10H,(H,20,22)(H,18,19,21)/b17-10+

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Potential Energy
Epot(MMFF94)=93.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.298 g/mol  logS: -4.06882  SlogP: 2.0993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000793912  Sterimol/B1: 2.12618  Sterimol/B2: 2.21029  Sterimol/B3: 3.79277
  Sterimol/B4: 5.12896  Sterimol/L: 18.6794 
 
 Surface and Volume Properties
  Accessible surface: 543.075  Positive charged surface: 300.421  Negative charged surface: 237.118  Volume: 268.75
  Hydrophobic surface: 366.32  Hydrophilic surface: 176.755
 
 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.