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PUBCHEM-ZINC04282821

 MMsINC code: MMs03111115
Type: Neutral
Formula: C24H17ClFN5O2
SMILES:   Clc1ccc(NC(=O)C(=O)N\N=C\c2cn(nc2-c2ccc(F)cc2)-c2ccccc2)cc1
InChI:   InChI=1/C24H17ClFN5O2/c25-18-8-12-20(13-9-18)28-23(32)24(33)29-27-14-17-15-31(21-4-2-1-3-5-21)30-22(17)16-6-10-19(26)11-7-16/h1-15H,(H,28,32)(H,29,33)/b27-14+

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Potential Energy
Epot(MMFF94)=143.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.884 g/mol  logS: -7.34504  SlogP: 4.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140756  Sterimol/B1: 2.79677  Sterimol/B2: 3.43969  Sterimol/B3: 3.5119
  Sterimol/B4: 8.07699  Sterimol/L: 23.4843 
 
 Surface and Volume Properties
  Accessible surface: 737.316  Positive charged surface: 351.686  Negative charged surface: 385.63  Volume: 410.25
  Hydrophobic surface: 601.379  Hydrophilic surface: 135.937
 
 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.