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IFLAB-ZINC04243357

 MMsINC code: MMs02028450
Type: Neutral
Formula: C8H11ClN4O2
SMILES:   Clc1nc(NC(CC)C)c([N+](=O)[O-])cn1
InChI:   InChI=1/C8H11ClN4O2/c1-3-5(2)11-7-6(13(14)15)4-10-8(9)12-7/h4-5H,3H2,1-2H3,(H,10,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=23.7229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.655 g/mol  logS: -3.37791  SlogP: 2.2486  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21108  Sterimol/B1: 2.26652  Sterimol/B2: 3.63545  Sterimol/B3: 5.21135
  Sterimol/B4: 6.36159  Sterimol/L: 10.7677 
 
 Surface and Volume Properties
  Accessible surface: 418.604  Positive charged surface: 210.573  Negative charged surface: 208.031  Volume: 196.625
  Hydrophobic surface: 269.823  Hydrophilic surface: 148.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.