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ENAMINE-ZINC03043254

 MMsINC code: MMs01289194
Type: Neutral
Formula: C16H12F3N3O2
SMILES:   FC(F)(F)c1cc(N\N=C\C=C\c2ccccc2[N+](=O)[O-])ccc1
InChI:   InChI=1/C16H12F3N3O2/c17-16(18,19)13-7-3-8-14(11-13)21-20-10-4-6-12-5-1-2-9-15(12)22(23)24/h1-11,21H/b6-4+,20-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.285 g/mol  logS: -5.35951  SlogP: 5.0362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00607355  Sterimol/B1: 2.55688  Sterimol/B2: 2.58231  Sterimol/B3: 2.95944
  Sterimol/B4: 6.76499  Sterimol/L: 18.1735 
 
 Surface and Volume Properties
  Accessible surface: 569.559  Positive charged surface: 226.313  Negative charged surface: 343.246  Volume: 281
  Hydrophobic surface: 346.326  Hydrophilic surface: 223.233
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.