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ASINEX-ZINC00895499

 MMsINC code: MMs00211142
Type: Neutral
Formula: C16H11ClFN3O
SMILES:   Clc1ccc(cc1)-c1n[nH]c(NC(=O)c2ccccc2F)c1
InChI:   InChI=1/C16H11ClFN3O/c17-11-7-5-10(6-8-11)14-9-15(21-20-14)19-16(22)12-3-1-2-4-13(12)18/h1-9H,(H2,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.735 g/mol  logS: -5.52662  SlogP: 4.1215  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.43232e-07  Sterimol/B1: 2.09922  Sterimol/B2: 2.10129  Sterimol/B3: 4.03293
  Sterimol/B4: 5.05415  Sterimol/L: 18.182 
 
 Surface and Volume Properties
  Accessible surface: 534.235  Positive charged surface: 234.893  Negative charged surface: 299.342  Volume: 274
  Hydrophobic surface: 438.326  Hydrophilic surface: 95.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.