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CHEMBRIDGE-ZINC04777069

 MMsINC code: MMs00786507
Type: Neutral
Formula: C21H15ClFN3O2
SMILES:   Clc1ccc(cc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)c1ccc(F)cc1
InChI:   InChI=1/C21H15ClFN3O2/c22-15-5-1-13(2-6-15)20(28)26-21-24-11-17-18(25-21)9-14(10-19(17)27)12-3-7-16(23)8-4-12/h1-8,11,14H,9-10H2,(H,24,25,26,28)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=64.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.821 g/mol  logS: -6.11629  SlogP: 4.43407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289288  Sterimol/B1: 2.4749  Sterimol/B2: 3.99946  Sterimol/B3: 5.01376
  Sterimol/B4: 6.23524  Sterimol/L: 20.592 
 
 Surface and Volume Properties
  Accessible surface: 635.231  Positive charged surface: 325.63  Negative charged surface: 309.601  Volume: 345.375
  Hydrophobic surface: 520.615  Hydrophilic surface: 114.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.