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PUBCHEM-ZINC02768258

 MMsINC code: MMs02920800
Type: Neutral
Formula: C14H10FN3O2
SMILES:   Fc1ccc(cc1)-c1[nH]ncc1\C=C(\C#N)/C(OC)=O
InChI:   InChI=1/C14H10FN3O2/c1-20-14(19)10(7-16)6-11-8-17-18-13(11)9-2-4-12(15)5-3-9/h2-6,8H,1H3,(H,17,18)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.251 g/mol  logS: -3.78559  SlogP: 2.29578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434956  Sterimol/B1: 2.54474  Sterimol/B2: 3.23665  Sterimol/B3: 3.23946
  Sterimol/B4: 6.98245  Sterimol/L: 14.4292 
 
 Surface and Volume Properties
  Accessible surface: 486.055  Positive charged surface: 274.651  Negative charged surface: 211.403  Volume: 241.625
  Hydrophobic surface: 322.803  Hydrophilic surface: 163.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.