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PUBCHEM-ZINC02037871

 MMsINC code: MMs02862237
Type: Neutral
Formula: C9H15ClN4O
SMILES:   Clc1nc(nc(OCCCC)n1)NCC
InChI:   InChI=1/C9H15ClN4O/c1-3-5-6-15-9-13-7(10)12-8(14-9)11-4-2/h3-6H2,1-2H3,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-50.3424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.699 g/mol  logS: -4.20796  SlogP: 2.1357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174041  Sterimol/B1: 2.37525  Sterimol/B2: 2.37678  Sterimol/B3: 2.39065
  Sterimol/B4: 6.53606  Sterimol/L: 16.8303 
 
 Surface and Volume Properties
  Accessible surface: 482.392  Positive charged surface: 315.941  Negative charged surface: 166.451  Volume: 219.125
  Hydrophobic surface: 338.838  Hydrophilic surface: 143.554
 
 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.