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ENAMINE-ZINC07158056

 MMsINC code: MMs01723489
Type: Neutral
Formula: C17H12N2O3
SMILES:   Oc1ccccc1C(=O)c1cn(nc1)C(=O)c1ccccc1
InChI:   InChI=1/C17H12N2O3/c20-15-9-5-4-8-14(15)16(21)13-10-18-19(11-13)17(22)12-6-2-1-3-7-12/h1-11,20H

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Potential Energy
Epot(MMFF94)=111.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.294 g/mol  logS: -3.581  SlogP: 2.5082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563575  Sterimol/B1: 2.94301  Sterimol/B2: 3.67346  Sterimol/B3: 4.06912
  Sterimol/B4: 5.95936  Sterimol/L: 16.2996 
 
 Surface and Volume Properties
  Accessible surface: 519.684  Positive charged surface: 272.427  Negative charged surface: 247.257  Volume: 269.75
  Hydrophobic surface: 384.54  Hydrophilic surface: 135.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.