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NANOSIN-ZINC04571195

MMsINC code: MMs02207807

Type: Neutral
Formula: C15H12N2
SMILES:   [nH]1cc(c2c1cccc2)\C=N/c1ccccc1
InChI:   InChI=1/C15H12N2/c1-2-6-13(7-3-1)16-10-12-11-17-15-9-5-4-8-14(12)15/h1-11,17H/b16-10-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.3893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.275 g/mol  logS: -3.59952  SlogP: 3.9185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084957  Sterimol/B1: 3.08667  Sterimol/B2: 3.38374  Sterimol/B3: 3.62369
  Sterimol/B4: 5.53637  Sterimol/L: 12.8715 
 
 Surface and Volume Properties
  Accessible surface: 431.25  Positive charged surface: 249.359  Negative charged surface: 176.215  Volume: 223.375
  Hydrophobic surface: 363.837  Hydrophilic surface: 67.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.