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PUBCHEM-ZINC00337781

MMsINC code: MMs02658310

Type: Neutral
Formula: C14H9N3
SMILES:   n1c2n(cc1-c1ccc(cc1)C#N)C=CC=C2
InChI:   InChI=1/C14H9N3/c15-9-11-4-6-12(7-5-11)13-10-17-8-2-1-3-14(17)16-13/h1-8,10H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.2903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.247 g/mol  logS: -3.36183  SlogP: 2.91928  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.17038e-07  Sterimol/B1: 2.09936  Sterimol/B2: 2.10015  Sterimol/B3: 3.23809
  Sterimol/B4: 4.65186  Sterimol/L: 15.639 
 
 Surface and Volume Properties
  Accessible surface: 443.486  Positive charged surface: 218.228  Negative charged surface: 225.257  Volume: 218
  Hydrophobic surface: 334.552  Hydrophilic surface: 108.934
 
 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.