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PUBCHEM-ZINC05905222

 MMsINC code: MMs03438030
Type: Neutral
Formula: C13H12N4O
SMILES:   O=C(NCC)\C(=C/c1c2-c([nH]ccc2)nc1)\C#N
InChI:   InChI=1/C13H12N4O/c1-2-15-13(18)9(7-14)6-10-8-17-12-11(10)4-3-5-16-12/h3-6,8H,2H2,1H3,(H,15,18)(H,16,17)/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.266 g/mol  logS: -3.49238  SlogP: 1.55758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040374  Sterimol/B1: 2.54321  Sterimol/B2: 3.85349  Sterimol/B3: 4.09041
  Sterimol/B4: 4.33291  Sterimol/L: 15.8684 
 
 Surface and Volume Properties
  Accessible surface: 476.385  Positive charged surface: 278.134  Negative charged surface: 192.311  Volume: 232.625
  Hydrophobic surface: 288.555  Hydrophilic surface: 187.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.