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ASINEX-ZINC00184551

 MMsINC code: MMs00087391
Type: Neutral
Formula: C8H14ClN5
SMILES:   Clc1nc(nc(n1)NC)NC(C)(C)C
InChI:   InChI=1/C8H14ClN5/c1-8(2,3)14-7-12-5(9)11-6(10-4)13-7/h1-4H3,(H2,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-42.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.688 g/mol  logS: -3.56426  SlogP: 1.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826832  Sterimol/B1: 2.37506  Sterimol/B2: 3.97257  Sterimol/B3: 4.80255
  Sterimol/B4: 4.87418  Sterimol/L: 13.1317 
 
 Surface and Volume Properties
  Accessible surface: 423.813  Positive charged surface: 279.419  Negative charged surface: 144.394  Volume: 203.625
  Hydrophobic surface: 278.909  Hydrophilic surface: 144.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.