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PUBCHEM-ZINC02047027

 MMsINC code: MMs02865231
Type: Neutral
Formula: C10H15ClN6
SMILES:   Clc1nc(nc(n1)NCC)NC(CC)(C#N)C
InChI:   InChI=1/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=-38.7523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.725 g/mol  logS: -4.1434  SlogP: 2.06098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465076  Sterimol/B1: 2.84035  Sterimol/B2: 3.64268  Sterimol/B3: 4.09112
  Sterimol/B4: 6.21648  Sterimol/L: 15.587 
 
 Surface and Volume Properties
  Accessible surface: 479.676  Positive charged surface: 282.128  Negative charged surface: 197.548  Volume: 236.25
  Hydrophobic surface: 280.221  Hydrophilic surface: 199.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.