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IFLAB-ZINC04243367

 MMsINC code: MMs02028454
Type: Neutral
Formula: C7H9ClN4O2
SMILES:   Clc1nc(NCCC)c([N+](=O)[O-])cn1
InChI:   InChI=1/C7H9ClN4O2/c1-2-3-9-6-5(12(13)14)4-10-7(8)11-6/h4H,2-3H2,1H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=19.7346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.628 g/mol  logS: -3.0507  SlogP: 1.8601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0280294  Sterimol/B1: 2.42153  Sterimol/B2: 2.50476  Sterimol/B3: 4.80027
  Sterimol/B4: 5.59216  Sterimol/L: 12.1059 
 
 Surface and Volume Properties
  Accessible surface: 404.912  Positive charged surface: 208.046  Negative charged surface: 196.867  Volume: 180.25
  Hydrophobic surface: 257.794  Hydrophilic surface: 147.118
 
 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.