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KEYORGANICS-ZINC01398037

 MMsINC code: MMs02104568
Type: Neutral
Formula: C10H17ClN4
SMILES:   Clc1nc(nc(N(CCC)CCC)c1)N
InChI:   InChI=1/C10H17ClN4/c1-3-5-15(6-4-2)9-7-8(11)13-10(12)14-9/h7H,3-6H2,1-2H3,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=-24.8224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.727 g/mol  logS: -2.95254  SlogP: 2.3386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100779  Sterimol/B1: 2.73798  Sterimol/B2: 3.21216  Sterimol/B3: 6.16893
  Sterimol/B4: 6.4269  Sterimol/L: 12.0908 
 
 Surface and Volume Properties
  Accessible surface: 463.385  Positive charged surface: 298.71  Negative charged surface: 164.674  Volume: 227.375
  Hydrophobic surface: 295.92  Hydrophilic surface: 167.465
 
 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.