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ENAMINE-ZINC00331490

 MMsINC code: MMs01228421
Type: Neutral
Formula: C16H12N2
SMILES:   n1nc(ccc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C16H12N2/c1-3-7-13(8-4-1)15-11-12-16(18-17-15)14-9-5-2-6-10-14/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.286 g/mol  logS: -4.90992  SlogP: 3.8106  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.59085e-07  Sterimol/B1: 2.0979  Sterimol/B2: 2.10203  Sterimol/B3: 3.61113
  Sterimol/B4: 3.80005  Sterimol/L: 16.322 
 
 Surface and Volume Properties
  Accessible surface: 465.582  Positive charged surface: 215.756  Negative charged surface: 238.755  Volume: 241.125
  Hydrophobic surface: 424.386  Hydrophilic surface: 41.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.