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NCID-ZINC04876812

 MMsINC code: MMs02411071
Type: Neutral
Formula: C6H5ClN4O4
SMILES:   ClC=1N=C(NC(=O)C=1[N+](=O)[O-])NC(=O)C
InChI:   InChI=1/C6H5ClN4O4/c1-2(12)8-6-9-4(7)3(11(14)15)5(13)10-6/h1H3,(H2,8,9,10,12,13)

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Potential Energy
Epot(MMFF94)=14.3812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.583 g/mol  logS: -2.84879  SlogP: -0.5982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00950244  Sterimol/B1: 2.37462  Sterimol/B2: 2.37548  Sterimol/B3: 4.12684
  Sterimol/B4: 4.59747  Sterimol/L: 12.427 
 
 Surface and Volume Properties
  Accessible surface: 372.042  Positive charged surface: 163.491  Negative charged surface: 208.551  Volume: 167.375
  Hydrophobic surface: 146.113  Hydrophilic surface: 225.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.