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ENAMINE-ZINC03193805

 MMsINC code: MMs01302191
Type: Neutral
Formula: C14H14N4O
SMILES:   Oc1ccc(\N=C\c2nn(cc2C)CCC#N)cc1
InChI:   InChI=1/C14H14N4O/c1-11-10-18(8-2-7-15)17-14(11)9-16-12-3-5-13(19)6-4-12/h3-6,9-10,19H,2,8H2,1H3/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.293 g/mol  logS: -1.8504  SlogP: 2.8278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456915  Sterimol/B1: 2.10311  Sterimol/B2: 2.91074  Sterimol/B3: 3.36852
  Sterimol/B4: 8.46504  Sterimol/L: 16.7535 
 
 Surface and Volume Properties
  Accessible surface: 525.08  Positive charged surface: 327.554  Negative charged surface: 197.525  Volume: 253.625
  Hydrophobic surface: 339.665  Hydrophilic surface: 185.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.