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NCID-ZINC01602361

 MMsINC code: MMs02255223
Type: Neutral
Formula: C13H5F2NO3
SMILES:   Fc1cc(F)cc2c1-c1c(cc([N+](=O)[O-])cc1)C2=O
InChI:   InChI=1/C13H5F2NO3/c14-6-3-10-12(11(15)4-6)8-2-1-7(16(18)19)5-9(8)13(10)17/h1-5H

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Potential Energy
Epot(MMFF94)=70.0951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.183 g/mol  logS: -5.61876  SlogP: 3.0844  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.24903e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09865  Sterimol/B3: 2.90813
  Sterimol/B4: 6.03011  Sterimol/L: 13.7821 
 
 Surface and Volume Properties
  Accessible surface: 410.342  Positive charged surface: 142.55  Negative charged surface: 255.868  Volume: 203.75
  Hydrophobic surface: 282.998  Hydrophilic surface: 127.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.