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PUBCHEM-ZINC05161882

 MMsINC code: MMs03217359
Type: Neutral
Formula: C12H9ClN4O2
SMILES:   Clc1cc([N+](=O)[O-])ccc1N=Nc1ccc(N)cc1
InChI:   InChI=1/C12H9ClN4O2/c13-11-7-10(17(18)19)5-6-12(11)16-15-9-3-1-8(14)2-4-9/h1-7H,14H2/b16-15+

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Potential Energy
Epot(MMFF94)=76.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.683 g/mol  logS: -4.52308  SlogP: 4.2458  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.34949e-07  Sterimol/B1: 2.09875  Sterimol/B2: 2.10148  Sterimol/B3: 2.68513
  Sterimol/B4: 6.28843  Sterimol/L: 16.3389 
 
 Surface and Volume Properties
  Accessible surface: 481.911  Positive charged surface: 205.3  Negative charged surface: 276.611  Volume: 232.875
  Hydrophobic surface: 337.624  Hydrophilic surface: 144.287
 
 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.