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CHEMDIV-ZINC02371534

 MMsINC code: MMs00874648
Type: Neutral
Formula: C20H15ClN6O
SMILES:   Clc1ccc(OCc2nc-3n(n2)C=Nc2n(ncc2-3)-c2cc(ccc2)C)cc1
InChI:   InChI=1/C20H15ClN6O/c1-13-3-2-4-15(9-13)27-19-17(10-23-27)20-24-18(25-26(20)12-22-19)11-28-16-7-5-14(21)6-8-16/h2-10,12H,11H2,1H3

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Potential Energy
Epot(MMFF94)=141.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.834 g/mol  logS: -6.44325  SlogP: 4.45952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284275  Sterimol/B1: 2.30825  Sterimol/B2: 3.12398  Sterimol/B3: 4.14801
  Sterimol/B4: 5.99439  Sterimol/L: 22.6089 
 
 Surface and Volume Properties
  Accessible surface: 659.21  Positive charged surface: 352.986  Negative charged surface: 306.223  Volume: 351.625
  Hydrophobic surface: 555.548  Hydrophilic surface: 103.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.