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ASINEX-ZINC00328549

 MMsINC code: MMs00119300
Type: Neutral
Formula: C12H12ClN3O
SMILES:   Clc1nc(nc(Oc2ccc(cc2)CC)c1)N
InChI:   InChI=1/C12H12ClN3O/c1-2-8-3-5-9(6-4-8)17-11-7-10(13)15-12(14)16-11/h3-7H,2H2,1H3,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=-0.862012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.701 g/mol  logS: -4.73902  SlogP: 3.06687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758065  Sterimol/B1: 3.114  Sterimol/B2: 3.8271  Sterimol/B3: 3.89652
  Sterimol/B4: 4.6307  Sterimol/L: 15.6886 
 
 Surface and Volume Properties
  Accessible surface: 480.065  Positive charged surface: 268.582  Negative charged surface: 211.483  Volume: 229.75
  Hydrophobic surface: 346.799  Hydrophilic surface: 133.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.