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PUBCHEM-ZINC05945789

 MMsINC code: MMs03455843
Type: Neutral
Formula: C13H7F4N3O2
SMILES:   Fc1c(N\N=C\c2ccccc2[N+](=O)[O-])c(F)c(F)cc1F
InChI:   InChI=1/C13H7F4N3O2/c14-8-5-9(15)12(17)13(11(8)16)19-18-6-7-3-1-2-4-10(7)20(21)22/h1-6,19H/b18-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.21 g/mol  logS: -4.97706  SlogP: 3.5972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138354  Sterimol/B1: 2.22052  Sterimol/B2: 2.55363  Sterimol/B3: 2.95644
  Sterimol/B4: 6.67206  Sterimol/L: 14.5934 
 
 Surface and Volume Properties
  Accessible surface: 481.346  Positive charged surface: 199.022  Negative charged surface: 282.324  Volume: 238.375
  Hydrophobic surface: 371.573  Hydrophilic surface: 109.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.