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CHEMBRIDGE-ZINC04168645

 MMsINC code: MMs00764306
Type: Neutral
Formula: C16H23FN4O2
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCCC2)cc1N1CCN(CC1)CC
InChI:   InChI=1/C16H23FN4O2/c1-2-18-7-9-20(10-8-18)14-12-15(19-5-3-4-6-19)16(21(22)23)11-13(14)17/h11-12H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.384 g/mol  logS: -3.25123  SlogP: 2.476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106021  Sterimol/B1: 2.88032  Sterimol/B2: 3.44564  Sterimol/B3: 4.54646
  Sterimol/B4: 7.10485  Sterimol/L: 14.9148 
 
 Surface and Volume Properties
  Accessible surface: 555.821  Positive charged surface: 394.207  Negative charged surface: 161.614  Volume: 303.75
  Hydrophobic surface: 435.549  Hydrophilic surface: 120.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00764307
CHEMBRIDGE-ZINC04168645