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CHEMBLOCK-ZINC04182974

 MMsINC code: MMs00545680
Type: Neutral
Formula: C13H18F3N3O2
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NCCCCCCN)cc1
InChI:   InChI=1/C13H18F3N3O2/c14-13(15,16)10-5-6-11(12(9-10)19(20)21)18-8-4-2-1-3-7-17/h5-6,9,18H,1-4,7-8,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.3 g/mol  logS: -3.52656  SlogP: 3.8561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167185  Sterimol/B1: 2.54877  Sterimol/B2: 2.55086  Sterimol/B3: 2.72536
  Sterimol/B4: 6.74545  Sterimol/L: 18.2498 
 
 Surface and Volume Properties
  Accessible surface: 547.458  Positive charged surface: 302.8  Negative charged surface: 244.658  Volume: 264.875
  Hydrophobic surface: 290.228  Hydrophilic surface: 257.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00545681
CHEMBLOCK-ZINC04182974