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ASINEX-ZINC04595463

 MMsINC code: MMs00354483
Type: Neutral
Formula: C15H17ClN6O3
SMILES:   Clc1cc(\C=N\Nc2nc(nc(OC)n2)N2CCOCC2)c(O)cc1
InChI:   InChI=1/C15H17ClN6O3/c1-24-15-19-13(18-14(20-15)22-4-6-25-7-5-22)21-17-9-10-8-11(16)2-3-12(10)23/h2-3,8-9,23H,4-7H2,1H3,(H,18,19,20,21)/b17-9+

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Potential Energy
Epot(MMFF94)=70.7441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.793 g/mol  logS: -4.51906  SlogP: 1.5218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160112  Sterimol/B1: 2.56918  Sterimol/B2: 2.98465  Sterimol/B3: 3.10241
  Sterimol/B4: 8.13965  Sterimol/L: 18.6781 
 
 Surface and Volume Properties
  Accessible surface: 601.263  Positive charged surface: 430.235  Negative charged surface: 171.028  Volume: 319.75
  Hydrophobic surface: 448.105  Hydrophilic surface: 153.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.