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CHEMSTAR-ZINC03073614

 MMsINC code: MMs01082905
Type: Tautomer
Formula: C16H14N2
SMILES:   N1C(C(=N)C=C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H14N2/c17-14-11-15(12-7-3-1-4-8-12)18-16(14)13-9-5-2-6-10-13/h1-11,16-18H/b17-14+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.302 g/mol  logS: -4.1456  SlogP: 3.48727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908799  Sterimol/B1: 3.13949  Sterimol/B2: 3.45316  Sterimol/B3: 3.64486
  Sterimol/B4: 5.8865  Sterimol/L: 14.5752 
 
 Surface and Volume Properties
  Accessible surface: 469.602  Positive charged surface: 261.032  Negative charged surface: 208.57  Volume: 242.375
  Hydrophobic surface: 398.595  Hydrophilic surface: 71.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01082901
CHEMSTAR-ZINC03073614