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NCID-ZINC01705706

 MMsINC code: MMs02334194
Type: Neutral
Formula: C12H5ClN2O4
SMILES:   ClN1C(=O)c2cc([N+](=O)[O-])cc3c2c(ccc3)C1=O
InChI:   InChI=1/C12H5ClN2O4/c13-14-11(16)8-3-1-2-6-4-7(15(18)19)5-9(10(6)8)12(14)17/h1-5H

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Potential Energy
Epot(MMFF94)=70.4992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.635 g/mol  logS: -5.48004  SlogP: 2.4978  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.616e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09878  Sterimol/B3: 2.46423
  Sterimol/B4: 8.26742  Sterimol/L: 11.9341 
 
 Surface and Volume Properties
  Accessible surface: 416.012  Positive charged surface: 129.824  Negative charged surface: 275.117  Volume: 211.375
  Hydrophobic surface: 257.11  Hydrophilic surface: 158.902
 
 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.