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IFLAB-ZINC00646287

 MMsINC code: MMs01979656
Type: Neutral
Formula: C15H11ClF3N3O3
SMILES:   Clc1cc2OC(Oc2cc1)(NC(=O)NCc1cccnc1)C(F)(F)F
InChI:   InChI=1/C15H11ClF3N3O3/c16-10-3-4-11-12(6-10)25-15(24-11,14(17,18)19)22-13(23)21-8-9-2-1-5-20-7-9/h1-7H,8H2,(H2,21,22,23)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.718 g/mol  logS: -4.08723  SlogP: 3.908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110534  Sterimol/B1: 3.08418  Sterimol/B2: 4.81444  Sterimol/B3: 5.52873
  Sterimol/B4: 6.04489  Sterimol/L: 14.303 
 
 Surface and Volume Properties
  Accessible surface: 565.232  Positive charged surface: 273.052  Negative charged surface: 292.18  Volume: 287.625
  Hydrophobic surface: 382.061  Hydrophilic surface: 183.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.