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CHEMBRIDGE-ZINC04993834

 MMsINC code: MMs00823723
Type: Neutral
Formula: C12H8ClN3O4
SMILES:   Clc1ccc(cc1)\C=C/C=1NC(=O)NC(=O)C=1[N+](=O)[O-]
InChI:   InChI=1/C12H8ClN3O4/c13-8-4-1-7(2-5-8)3-6-9-10(16(19)20)11(17)15-12(18)14-9/h1-6H,(H2,14,15,17,18)/b6-3-

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Potential Energy
Epot(MMFF94)=77.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.666 g/mol  logS: -4.54612  SlogP: 1.6809  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101494  Sterimol/B1: 2.44595  Sterimol/B2: 3.96542  Sterimol/B3: 4.51817
  Sterimol/B4: 4.56254  Sterimol/L: 13.2266 
 
 Surface and Volume Properties
  Accessible surface: 440.304  Positive charged surface: 171.832  Negative charged surface: 268.472  Volume: 230.5
  Hydrophobic surface: 248.057  Hydrophilic surface: 192.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.