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IFLAB-ZINC04374887

 MMsINC code: MMs02049692
Type: Neutral
Formula: C16H17ClN6O
SMILES:   Clc1cc(Nc2nc(nc3n(ncc23)C)NCC=C)ccc1OC
InChI:   InChI=1/C16H17ClN6O/c1-4-7-18-16-21-14(11-9-19-23(2)15(11)22-16)20-10-5-6-13(24-3)12(17)8-10/h4-6,8-9H,1,7H2,2-3H3,(H2,18,20,21,22)

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Potential Energy
Epot(MMFF94)=53.8865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.806 g/mol  logS: -4.83965  SlogP: 3.726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495949  Sterimol/B1: 3.03988  Sterimol/B2: 4.0121  Sterimol/B3: 5.77119
  Sterimol/B4: 7.06292  Sterimol/L: 16.4034 
 
 Surface and Volume Properties
  Accessible surface: 596.949  Positive charged surface: 403.519  Negative charged surface: 187.488  Volume: 315.25
  Hydrophobic surface: 454.108  Hydrophilic surface: 142.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.