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NCID-ZINC00227896

 MMsINC code: MMs02213782
Type: Neutral
Formula: C13H12N2O2
SMILES:   O=C(N(O)c1ccccc1)Nc1ccccc1
InChI:   InChI=1/C13H12N2O2/c16-13(14-11-7-3-1-4-8-11)15(17)12-9-5-2-6-10-12/h1-10,17H,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.251 g/mol  logS: -3.05544  SlogP: 3.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602149  Sterimol/B1: 2.9252  Sterimol/B2: 3.01297  Sterimol/B3: 3.40616
  Sterimol/B4: 5.21053  Sterimol/L: 14.3955 
 
 Surface and Volume Properties
  Accessible surface: 454.734  Positive charged surface: 253.976  Negative charged surface: 200.758  Volume: 220
  Hydrophobic surface: 374.642  Hydrophilic surface: 80.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.