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CHEMBRIDGE-ZINC04818913

 MMsINC code: MMs00790875
Type: Neutral
Formula: C15H21FN4O3
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCN(CC2)C)cc1N1CCOCC1
InChI:   InChI=1/C15H21FN4O3/c1-17-2-4-18(5-3-17)14-11-13(19-6-8-23-9-7-19)12(16)10-15(14)20(21)22/h10-11H,2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.356 g/mol  logS: -2.66312  SlogP: 1.3223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128563  Sterimol/B1: 2.15164  Sterimol/B2: 3.58157  Sterimol/B3: 3.59851
  Sterimol/B4: 8.53068  Sterimol/L: 13.9655 
 
 Surface and Volume Properties
  Accessible surface: 536.92  Positive charged surface: 410.549  Negative charged surface: 126.371  Volume: 293.625
  Hydrophobic surface: 436.138  Hydrophilic surface: 100.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00790876
CHEMBRIDGE-ZINC04818913