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PUBCHEM-ZINC02543665

 MMsINC code: MMs02897640
Type: Neutral
Formula: C21H17ClFN3O2
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H17ClFN3O2/c1-12-18(20(26-28-12)19-15(22)6-4-7-16(19)23)21(27)24-10-9-13-11-25-17-8-3-2-5-14(13)17/h2-8,11,25H,9-10H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.837 g/mol  logS: -6.03447  SlogP: 4.89629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657052  Sterimol/B1: 2.03289  Sterimol/B2: 3.26798  Sterimol/B3: 4.86949
  Sterimol/B4: 10.3339  Sterimol/L: 15.6573 
 
 Surface and Volume Properties
  Accessible surface: 653.873  Positive charged surface: 327.917  Negative charged surface: 321.573  Volume: 356.75
  Hydrophobic surface: 555.696  Hydrophilic surface: 98.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.