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ENAMINE-ZINC05427927

 MMsINC code: MMs01611798
Type: Neutral
Formula: C20H16ClN5O2
SMILES:   Clc1cccc(NC(=O)CN2C=Nc3n(ncc3C2=O)-c2ccccc2)c1C
InChI:   InChI=1/C20H16ClN5O2/c1-13-16(21)8-5-9-17(13)24-18(27)11-25-12-22-19-15(20(25)28)10-23-26(19)14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=106.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.834 g/mol  logS: -5.3381  SlogP: 3.58842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487116  Sterimol/B1: 3.13484  Sterimol/B2: 3.39799  Sterimol/B3: 4.50065
  Sterimol/B4: 6.30131  Sterimol/L: 20.0531 
 
 Surface and Volume Properties
  Accessible surface: 641.266  Positive charged surface: 346.151  Negative charged surface: 295.115  Volume: 351.75
  Hydrophobic surface: 534.101  Hydrophilic surface: 107.165
 
 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.