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IBS-ZINC01272348

 MMsINC code: MMs01765396
Type: Neutral
Formula: C16H12N2O2
SMILES:   Oc1ccccc1C1=NC(=O)NC(=C1)c1ccccc1
InChI:   InChI=1/C16H12N2O2/c19-15-9-5-4-8-12(15)14-10-13(17-16(20)18-14)11-6-2-1-3-7-11/h1-10,19H,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=72.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.284 g/mol  logS: -4.13925  SlogP: 2.9456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00169088  Sterimol/B1: 2.10236  Sterimol/B2: 2.20764  Sterimol/B3: 3.44087
  Sterimol/B4: 6.93492  Sterimol/L: 14.7082 
 
 Surface and Volume Properties
  Accessible surface: 480.536  Positive charged surface: 248.746  Negative charged surface: 231.789  Volume: 249
  Hydrophobic surface: 362.105  Hydrophilic surface: 118.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.