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PUBCHEM-ZINC01093564

 MMsINC code: MMs02768339
Type: Neutral
Formula: C19H13N3O2
SMILES:   o1c(C)c(C)c(C#N)c1\N=C\c1oc(cc1)-c1ccccc1C#N
InChI:   InChI=1/C19H13N3O2/c1-12-13(2)23-19(17(12)10-21)22-11-15-7-8-18(24-15)16-6-4-3-5-14(16)9-20/h3-8,11H,1-2H3/b22-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.332 g/mol  logS: -6.542  SlogP: 4.65041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292064  Sterimol/B1: 2.85164  Sterimol/B2: 3.77968  Sterimol/B3: 4.61234
  Sterimol/B4: 6.78562  Sterimol/L: 17.1002 
 
 Surface and Volume Properties
  Accessible surface: 595.202  Positive charged surface: 333.844  Negative charged surface: 261.358  Volume: 306.25
  Hydrophobic surface: 418.009  Hydrophilic surface: 177.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.