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CHEMBRIDGE-ZINC01003095

 MMsINC code: MMs00651571
Type: Neutral
Formula: C21H15F3N4O
SMILES:   Fc1ccc(cc1NC(=O)c1c2n(nc1)C(=CC(=N2)c1ccccc1)C(F)F)C
InChI:   InChI=1/C21H15F3N4O/c1-12-7-8-15(22)17(9-12)27-21(29)14-11-25-28-18(19(23)24)10-16(26-20(14)28)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,27,29)

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Potential Energy
Epot(MMFF94)=105.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.372 g/mol  logS: -6.23694  SlogP: 5.24322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195137  Sterimol/B1: 2.50841  Sterimol/B2: 3.71622  Sterimol/B3: 3.83775
  Sterimol/B4: 8.42895  Sterimol/L: 16.4463 
 
 Surface and Volume Properties
  Accessible surface: 632.249  Positive charged surface: 314.403  Negative charged surface: 317.845  Volume: 342.125
  Hydrophobic surface: 503.481  Hydrophilic surface: 128.768
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.