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KEYORGANICS-ZINC01387582

 MMsINC code: MMs02097278
Type: Neutral
Formula: C9H15ClN4S
SMILES:   Clc1nc(nc(NC(C)C)c1SC)NC
InChI:   InChI=1/C9H15ClN4S/c1-5(2)12-8-6(15-4)7(10)13-9(11-3)14-8/h5H,1-4H3,(H2,11,12,13,14)

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Potential Energy
Epot(MMFF94)=2.90553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.766 g/mol  logS: -3.51503  SlogP: 2.7139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115902  Sterimol/B1: 1.969  Sterimol/B2: 2.49731  Sterimol/B3: 4.73635
  Sterimol/B4: 7.45413  Sterimol/L: 11.9114 
 
 Surface and Volume Properties
  Accessible surface: 469.202  Positive charged surface: 302.77  Negative charged surface: 166.431  Volume: 228.625
  Hydrophobic surface: 333.409  Hydrophilic surface: 135.793
 
 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.