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IFLAB-ZINC04243296

 MMsINC code: MMs02028418
Type: Neutral
Formula: C8H13ClN4
SMILES:   Clc1nc(C)c(N)c(n1)NC(C)C
InChI:   InChI=1/C8H13ClN4/c1-4(2)11-7-6(10)5(3)12-8(9)13-7/h4H,10H2,1-3H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=43.1526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.673 g/mol  logS: -2.42018  SlogP: 1.84092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0815568  Sterimol/B1: 3.23116  Sterimol/B2: 3.28791  Sterimol/B3: 3.46309
  Sterimol/B4: 6.27704  Sterimol/L: 11.9205 
 
 Surface and Volume Properties
  Accessible surface: 408.58  Positive charged surface: 245.262  Negative charged surface: 163.318  Volume: 187.125
  Hydrophobic surface: 282.607  Hydrophilic surface: 125.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.