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ASINEX-ZINC01330887

 MMsINC code: MMs00237473
Type: Neutral
Formula: C20H16ClN5O2
SMILES:   Clc1ccccc1-n1ncc2c1N=CN(CC(=O)Nc1ccccc1C)C2=O
InChI:   InChI=1/C20H16ClN5O2/c1-13-6-2-4-8-16(13)24-18(27)11-25-12-22-19-14(20(25)28)10-23-26(19)17-9-5-3-7-15(17)21/h2-10,12H,11H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=108.846 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: 0.0790401  Sterimol/B1: 2.10387  Sterimol/B2: 4.76546  Sterimol/B3: 4.79696
  Sterimol/B4: 6.53262  Sterimol/L: 18.7718 
 
 Surface and Volume Properties
  Accessible surface: 640.508  Positive charged surface: 354.739  Negative charged surface: 285.769  Volume: 351.625
  Hydrophobic surface: 538.143  Hydrophilic surface: 102.365
 
 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.