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AURORAFEINCHEMIE-ZINC01689964

 MMsINC code: MMs00448788
Type: Neutral
Formula: C4H2ClN3O4
SMILES:   ClC=1NC(=O)NC(=O)C=1[N+](=O)[O-]
InChI:   InChI=1/C4H2ClN3O4/c5-2-1(8(11)12)3(9)7-4(10)6-2/h(H2,6,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.75872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.53 g/mol  logS: -2.35935  SlogP: -0.3807  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.28088e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.09857  Sterimol/B3: 4.01261
  Sterimol/B4: 4.70488  Sterimol/L: 9.64488 
 
 Surface and Volume Properties
  Accessible surface: 296.099  Positive charged surface: 104.738  Negative charged surface: 191.361  Volume: 123.875
  Hydrophobic surface: 58.5041  Hydrophilic surface: 237.5949
 
 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.