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IFLAB-ZINC04479079

 MMsINC code: MMs02052558
Type: Neutral
Formula: C20H16ClN5O2
SMILES:   Clc1ccc(NC(=O)CN2C=Nc3n(ncc3C2=O)-c2ccccc2C)cc1
InChI:   InChI=1/C20H16ClN5O2/c1-13-4-2-3-5-17(13)26-19-16(10-23-26)20(28)25(12-22-19)11-18(27)24-15-8-6-14(21)7-9-15/h2-10,12H,11H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=107.785 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: 0.0429903  Sterimol/B1: 3.24029  Sterimol/B2: 3.56829  Sterimol/B3: 4.18778
  Sterimol/B4: 6.64805  Sterimol/L: 19.199 
 
 Surface and Volume Properties
  Accessible surface: 637.979  Positive charged surface: 348.818  Negative charged surface: 289.161  Volume: 350.125
  Hydrophobic surface: 525.18  Hydrophilic surface: 112.799
 
 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.