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IFLAB-ZINC04354839

 MMsINC code: MMs02046089
Type: Neutral
Formula: C21H20ClN5O
SMILES:   Clc1cc(-n2ncc3c2ncnc3NCCc2ccc(OC)cc2)c(cc1)C
InChI:   InChI=1/C21H20ClN5O/c1-14-3-6-16(22)11-19(14)27-21-18(12-26-27)20(24-13-25-21)23-10-9-15-4-7-17(28-2)8-5-15/h3-8,11-13H,9-10H2,1-2H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=105.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.878 g/mol  logS: -5.93506  SlogP: 4.44049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027678  Sterimol/B1: 2.02685  Sterimol/B2: 3.35426  Sterimol/B3: 3.84124
  Sterimol/B4: 7.83197  Sterimol/L: 21.7134 
 
 Surface and Volume Properties
  Accessible surface: 684.494  Positive charged surface: 433.837  Negative charged surface: 245.29  Volume: 369.875
  Hydrophobic surface: 593.142  Hydrophilic surface: 91.352
 
 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.