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IFLAB-ZINC04479124

 MMsINC code: MMs02052603
Type: Neutral
Formula: C20H15ClFN5O2
SMILES:   Clc1cc(-n2ncc3c2N=CN(CC(=O)NCc2ccc(F)cc2)C3=O)ccc1
InChI:   InChI=1/C20H15ClFN5O2/c21-14-2-1-3-16(8-14)27-19-17(10-25-27)20(29)26(12-24-19)11-18(28)23-9-13-4-6-15(22)7-5-13/h1-8,10,12H,9,11H2,(H,23,28)

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Potential Energy
Epot(MMFF94)=76.7753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.824 g/mol  logS: -5.41665  SlogP: 3.3632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333473  Sterimol/B1: 2.23178  Sterimol/B2: 4.77424  Sterimol/B3: 4.95548
  Sterimol/B4: 5.87001  Sterimol/L: 20.7341 
 
 Surface and Volume Properties
  Accessible surface: 667.432  Positive charged surface: 344.399  Negative charged surface: 323.033  Volume: 357.625
  Hydrophobic surface: 540.545  Hydrophilic surface: 126.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.