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PUBCHEM-ZINC00591438

 MMsINC code: MMs02711151
Type: Neutral
Formula: C20H17ClF3N5O3
SMILES:   ClC=1N(CC(=O)NCc2ccccc2F)C(=O)C(=NC=1)NCC(F)(F)c1[n+]([O-])c
ccc1
InChI:   InChI=1/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.835 g/mol  logS: -5.16742  SlogP: 2.4221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312867  Sterimol/B1: 2.49261  Sterimol/B2: 3.44734  Sterimol/B3: 4.12834
  Sterimol/B4: 7.90521  Sterimol/L: 22.8276 
 
 Surface and Volume Properties
  Accessible surface: 712.757  Positive charged surface: 350.093  Negative charged surface: 362.665  Volume: 383.875
  Hydrophobic surface: 520.788  Hydrophilic surface: 191.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.