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IFLAB-ZINC04165919

 MMsINC code: MMs02024029
Type: Neutral
Formula: C20H16ClN5O2
SMILES:   Clc1ccc(-n2ncc3c2N=CN(CC(=O)NCc2ccccc2)C3=O)cc1
InChI:   InChI=1/C20H16ClN5O2/c21-15-6-8-16(9-7-15)26-19-17(11-24-26)20(28)25(13-23-19)12-18(27)22-10-14-4-2-1-3-5-14/h1-9,11,13H,10,12H2,(H,22,27)

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Potential Energy
Epot(MMFF94)=80.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.834 g/mol  logS: -5.12167  SlogP: 3.2241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220014  Sterimol/B1: 3.39906  Sterimol/B2: 3.40671  Sterimol/B3: 4.39584
  Sterimol/B4: 5.85128  Sterimol/L: 21.505 
 
 Surface and Volume Properties
  Accessible surface: 662.696  Positive charged surface: 353.057  Negative charged surface: 309.639  Volume: 350.75
  Hydrophobic surface: 536.743  Hydrophilic surface: 125.953
 
 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.