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IFLAB-ZINC04243396

 MMsINC code: MMs02028468
Type: Neutral
Formula: C7H9ClN4O2
SMILES:   Clc1nc(C)c([N+](=O)[O-])c(n1)NCC
InChI:   InChI=1/C7H9ClN4O2/c1-3-9-6-5(12(13)14)4(2)10-7(8)11-6/h3H2,1-2H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=27.5853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.628 g/mol  logS: -3.16232  SlogP: 1.77842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0424396  Sterimol/B1: 2.86466  Sterimol/B2: 2.86548  Sterimol/B3: 3.8278
  Sterimol/B4: 6.53015  Sterimol/L: 12.0084 
 
 Surface and Volume Properties
  Accessible surface: 400.403  Positive charged surface: 190.732  Negative charged surface: 209.671  Volume: 180.625
  Hydrophobic surface: 255.68  Hydrophilic surface: 144.723
 
 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.