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PUBCHEM-ZINC02560510

MMsINC code: MMs02901079

Type: Neutral
Formula: C18H12N2
SMILES:   n1c2c(ccc1)c(cc1c2nccc1)-c1ccccc1
InChI:   InChI=1/C18H12N2/c1-2-6-13(7-3-1)16-12-14-8-4-10-19-17(14)18-15(16)9-5-11-20-18/h1-12H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.308 g/mol  logS: -4.98834  SlogP: 4.45  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450233  Sterimol/B1: 2.98758  Sterimol/B2: 3.02016  Sterimol/B3: 3.62077
  Sterimol/B4: 7.14635  Sterimol/L: 14.229 
 
 Surface and Volume Properties
  Accessible surface: 475.329  Positive charged surface: 283.079  Negative charged surface: 178.872  Volume: 256.375
  Hydrophobic surface: 436.779  Hydrophilic surface: 38.55
 
 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.