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PUBCHEM-ZINC05116485

 MMsINC code: MMs03204222
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-/m1/s1

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Potential Energy
Epot(MMFF94)=30.086 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: 0.133847  Sterimol/B1: 2.14281  Sterimol/B2: 2.67364  Sterimol/B3: 3.61035
  Sterimol/B4: 7.69676  Sterimol/L: 11.2786 
 
 Surface and Volume Properties
  Accessible surface: 389.074  Positive charged surface: 172.723  Negative charged surface: 216.351  Volume: 189.75
  Hydrophobic surface: 196.633  Hydrophilic surface: 192.441
 
 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.