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NANOSIN-ZINC00186787

 MMsINC code: MMs02190348
Type: Neutral
Formula: C13H7F3N4O2
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])ccc1-n1nnc2c1cccc2
InChI:   InChI=1/C13H7F3N4O2/c14-13(15,16)9-7-8(20(21)22)5-6-11(9)19-12-4-2-1-3-10(12)17-18-19/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.219 g/mol  logS: -4.72131  SlogP: 3.659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597234  Sterimol/B1: 2.59174  Sterimol/B2: 3.35461  Sterimol/B3: 3.57391
  Sterimol/B4: 5.37342  Sterimol/L: 14.209 
 
 Surface and Volume Properties
  Accessible surface: 457.293  Positive charged surface: 142.504  Negative charged surface: 314.789  Volume: 236.125
  Hydrophobic surface: 243.538  Hydrophilic surface: 213.755
 
 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.