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IFLAB-ZINC04354786

 MMsINC code: MMs02046080
Type: Neutral
Formula: C20H18ClN5O
SMILES:   Clc1cc(-n2ncc3c2ncnc3NCc2ccc(OC)cc2)c(cc1)C
InChI:   InChI=1/C20H18ClN5O/c1-13-3-6-15(21)9-18(13)26-20-17(11-25-26)19(23-12-24-20)22-10-14-4-7-16(27-2)8-5-14/h3-9,11-12H,10H2,1-2H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=98.5606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.851 g/mol  logS: -5.87359  SlogP: 4.66442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348711  Sterimol/B1: 2.09558  Sterimol/B2: 3.03795  Sterimol/B3: 4.26063
  Sterimol/B4: 7.56386  Sterimol/L: 20.2893 
 
 Surface and Volume Properties
  Accessible surface: 657.104  Positive charged surface: 409.534  Negative charged surface: 242.203  Volume: 351.625
  Hydrophobic surface: 566.886  Hydrophilic surface: 90.218
 
 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.