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CHEMBRIDGE-ZINC04873120

 MMsINC code: MMs00808252
Type: Neutral
Formula: C16H23FN4O2
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCN(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.384 g/mol  logS: -3.12579  SlogP: 2.476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118831  Sterimol/B1: 2.16165  Sterimol/B2: 3.61424  Sterimol/B3: 3.63123
  Sterimol/B4: 8.77149  Sterimol/L: 14.2349 
 
 Surface and Volume Properties
  Accessible surface: 546.809  Positive charged surface: 409.593  Negative charged surface: 137.216  Volume: 301.375
  Hydrophobic surface: 460.322  Hydrophilic surface: 86.487
 
 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


MMs00808253
CHEMBRIDGE-ZINC04873120