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KEYORGANICS-ZINC01395237

MMsINC code: MMs02102631

Type: Neutral
Formula: C14H11N3O2
SMILES:   O(C(=O)c1[nH]c2c(cccc2)c1CC(C#N)C#N)C
InChI:   InChI=1/C14H11N3O2/c1-19-14(18)13-11(6-9(7-15)8-16)10-4-2-3-5-12(10)17-13/h2-5,9,17H,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.261 g/mol  logS: -2.75568  SlogP: 2.16034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640927  Sterimol/B1: 2.66766  Sterimol/B2: 2.70593  Sterimol/B3: 3.98942
  Sterimol/B4: 8.81956  Sterimol/L: 12.4813 
 
 Surface and Volume Properties
  Accessible surface: 463.425  Positive charged surface: 274.357  Negative charged surface: 184.741  Volume: 239.625
  Hydrophobic surface: 291.526  Hydrophilic surface: 171.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.