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PUBCHEM-ZINC05116490

 MMsINC code: MMs03204225
Type: Neutral
Formula: C7H9Cl2N3O2
SMILES:   ClC(Cn1c(ncc1[N+](=O)[O-])C)CCl
InChI:   InChI=1/C7H9Cl2N3O2/c1-5-10-3-7(12(13)14)11(5)4-6(9)2-8/h3,6H,2,4H2,1H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=34.8203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.074 g/mol  logS: -2.50745  SlogP: 2.63222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132301  Sterimol/B1: 2.20078  Sterimol/B2: 2.81722  Sterimol/B3: 3.50202
  Sterimol/B4: 7.6275  Sterimol/L: 11.3354 
 
 Surface and Volume Properties
  Accessible surface: 389.542  Positive charged surface: 178.434  Negative charged surface: 211.108  Volume: 189.625
  Hydrophobic surface: 203.528  Hydrophilic surface: 186.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.