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NCID-ZINC01616947

 MMsINC code: MMs02266260
Type: Neutral
Formula: C8H4ClF3N2O4
SMILES:   ClCc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C8H4ClF3N2O4/c9-3-5-6(13(15)16)1-4(8(10,11)12)2-7(5)14(17)18/h1-2H,3H2

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Potential Energy
Epot(MMFF94)=101.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.577 g/mol  logS: -4.76073  SlogP: 3.8385  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0546023  Sterimol/B1: 2.15156  Sterimol/B2: 3.63004  Sterimol/B3: 4.14302
  Sterimol/B4: 6.53648  Sterimol/L: 10.4489 
 
 Surface and Volume Properties
  Accessible surface: 390.006  Positive charged surface: 77.3081  Negative charged surface: 312.698  Volume: 185.25
  Hydrophobic surface: 82.4821  Hydrophilic surface: 307.5239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.