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PUBCHEM-ZINC00270880

 MMsINC code: MMs02648611
Type: Neutral
Formula: C9H16ClN5
SMILES:   Clc1nc(nc(n1)N)N(CCC)CCC
InChI:   InChI=1/C9H16ClN5/c1-3-5-15(6-4-2)9-13-7(10)12-8(11)14-9/h3-6H2,1-2H3,(H2,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-61.3896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.715 g/mol  logS: -3.69596  SlogP: 1.7336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108239  Sterimol/B1: 2.73098  Sterimol/B2: 3.54829  Sterimol/B3: 5.74825
  Sterimol/B4: 6.72041  Sterimol/L: 12.0695 
 
 Surface and Volume Properties
  Accessible surface: 468.693  Positive charged surface: 306.867  Negative charged surface: 161.826  Volume: 220.625
  Hydrophobic surface: 294.273  Hydrophilic surface: 174.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.