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NCID-ZINC06004448

 MMsINC code: MMs02515377
Type: Neutral
Formula: C10H10F3N3O
SMILES:   FC(F)(F)\C(=N/N=C(/OC)\c1ccncc1)\C
InChI:   InChI=1/C10H10F3N3O/c1-7(10(11,12)13)15-16-9(17-2)8-3-5-14-6-4-8/h3-6H,1-2H3/b15-7+,16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.204 g/mol  logS: -2.23163  SlogP: 2.8327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542342  Sterimol/B1: 2.59101  Sterimol/B2: 3.01446  Sterimol/B3: 5.30203
  Sterimol/B4: 5.36955  Sterimol/L: 12.0284 
 
 Surface and Volume Properties
  Accessible surface: 438.112  Positive charged surface: 273.053  Negative charged surface: 165.059  Volume: 207.25
  Hydrophobic surface: 298.832  Hydrophilic surface: 139.28
 
 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.