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APOLLO-ZINC04132887

 MMsINC code: MMs00056801
Type: Neutral
Formula: C11H12F3N3O2
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])ccc1N1CCNCC1
InChI:   InChI=1/C11H12F3N3O2/c12-11(13,14)9-7-8(17(18)19)1-2-10(9)16-5-3-15-4-6-16/h1-2,7,15H,3-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.23 g/mol  logS: -3.07485  SlogP: 2.3347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135512  Sterimol/B1: 2.48917  Sterimol/B2: 3.57012  Sterimol/B3: 3.61232
  Sterimol/B4: 6.39241  Sterimol/L: 13.1859 
 
 Surface and Volume Properties
  Accessible surface: 432.971  Positive charged surface: 225.652  Negative charged surface: 207.319  Volume: 221.125
  Hydrophobic surface: 225.934  Hydrophilic surface: 207.037
 
 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


MMs00056802
APOLLO-ZINC04132887