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ASINEX-ZINC00233876

 MMsINC code: MMs00095329
Type: Neutral
Formula: C16H12N2O3
SMILES:   O=C1NN=C(c2c1cccc2)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C16H12N2O3/c1-21-16(20)11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15(19)18-17-14/h2-9H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.283 g/mol  logS: -4.34108  SlogP: 1.969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237508  Sterimol/B1: 2.50352  Sterimol/B2: 3.00141  Sterimol/B3: 4.04277
  Sterimol/B4: 5.52642  Sterimol/L: 15.3848 
 
 Surface and Volume Properties
  Accessible surface: 499.892  Positive charged surface: 301.163  Negative charged surface: 198.73  Volume: 256.125
  Hydrophobic surface: 357.292  Hydrophilic surface: 142.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.