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NCID-ZINC05353540

 MMsINC code: MMs02454620
Type: Neutral
Formula: C9H9ClN4O4
SMILES:   ClC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C)C
InChI:   InChI=1/C9H9ClN4O4/c1-9(2,10)12-11-7-4-3-6(13(15)16)5-8(7)14(17)18/h3-5H,1-2H3/b12-11+

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Potential Energy
Epot(MMFF94)=72.1988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.648 g/mol  logS: -4.50994  SlogP: 3.9815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415678  Sterimol/B1: 2.42165  Sterimol/B2: 4.39545  Sterimol/B3: 4.76834
  Sterimol/B4: 4.89353  Sterimol/L: 13.7689 
 
 Surface and Volume Properties
  Accessible surface: 448.921  Positive charged surface: 168.531  Negative charged surface: 280.391  Volume: 216.625
  Hydrophobic surface: 207.758  Hydrophilic surface: 241.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.