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CHEMBRIDGE-ZINC04873120

 MMsINC code: MMs00808253
Type: Ionized
Formula: C16H24FN4O2+
SMILES:   Fc1cc([N+](=O)[O-])c(N2CC[NH+](CC2)C)cc1N1CCCCC1
InChI:   InChI=1/C16H23FN4O2/c1-18-7-9-20(10-8-18)15-12-14(19-5-3-2-4-6-19)13(17)11-16(15)21(22)23/h11-12H,2-10H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -3.1014  SlogP: 1.0589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604118  Sterimol/B1: 3.24809  Sterimol/B2: 3.28034  Sterimol/B3: 3.96107
  Sterimol/B4: 6.64725  Sterimol/L: 16.0319 
 
 Surface and Volume Properties
  Accessible surface: 553.185  Positive charged surface: 430.235  Negative charged surface: 122.95  Volume: 310.25
  Hydrophobic surface: 420.861  Hydrophilic surface: 132.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00808252
CHEMBRIDGE-ZINC04873120