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CHEMBRIDGE-ZINC01132361

 MMsINC code: MMs00667504
Type: Neutral
Formula: C21H15ClF2N4O
SMILES:   Clc1ccc(NC(=O)c2c3n(nc2)C(=CC(=N3)c2ccc(cc2)C)C(F)F)cc1
InChI:   InChI=1/C21H15ClF2N4O/c1-12-2-4-13(5-3-12)17-10-18(19(23)24)28-20(27-17)16(11-25-28)21(29)26-15-8-6-14(22)7-9-15/h2-11,19H,1H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=101.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.827 g/mol  logS: -6.67625  SlogP: 5.75752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132443  Sterimol/B1: 2.33403  Sterimol/B2: 2.6095  Sterimol/B3: 2.90704
  Sterimol/B4: 10.4119  Sterimol/L: 17.6444 
 
 Surface and Volume Properties
  Accessible surface: 657.108  Positive charged surface: 299.154  Negative charged surface: 357.954  Volume: 356.625
  Hydrophobic surface: 526.988  Hydrophilic surface: 130.12
 
 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.