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IFLAB-ZINC04355214

 MMsINC code: MMs02046171
Type: Neutral
Formula: C19H15ClN6O2
SMILES:   Clc1ccc(-n2ncc3c2ncnc3NNC(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C19H15ClN6O2/c1-28-15-8-2-12(3-9-15)19(27)25-24-17-16-10-23-26(18(16)22-11-21-17)14-6-4-13(20)5-7-14/h2-11H,1H3,(H,25,27)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=121.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.822 g/mol  logS: -5.81604  SlogP: 3.2344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00652812  Sterimol/B1: 2.45469  Sterimol/B2: 2.51763  Sterimol/B3: 2.91687
  Sterimol/B4: 6.4109  Sterimol/L: 22.3996 
 
 Surface and Volume Properties
  Accessible surface: 652.993  Positive charged surface: 372.442  Negative charged surface: 274.143  Volume: 347.125
  Hydrophobic surface: 517.272  Hydrophilic surface: 135.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.