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PUBCHEM-ZINC00970455

MMsINC code: MMs02746476

Type: Neutral
Formula: C19H13N
SMILES:   n1c-2c(ccc1)/C(/c1c-2cccc1)=C\c1ccccc1
InChI:   InChI=1/C19H13N/c1-2-7-14(8-3-1)13-18-15-9-4-5-10-16(15)19-17(18)11-6-12-20-19/h1-13H/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.32 g/mol  logS: -5.21464  SlogP: 4.46819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497566  Sterimol/B1: 3.06684  Sterimol/B2: 3.35716  Sterimol/B3: 3.91851
  Sterimol/B4: 6.61993  Sterimol/L: 14.3468 
 
 Surface and Volume Properties
  Accessible surface: 478.671  Positive charged surface: 275.948  Negative charged surface: 197.043  Volume: 262.125
  Hydrophobic surface: 457.639  Hydrophilic surface: 21.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.