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CHEMBLOCK-ZINC04619349

 MMsINC code: MMs00562712
Type: Neutral
Formula: C17H24FN5O3
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCN(CC2)C(=O)C)cc1N1CCN(CC1)C
InChI:   InChI=1/C17H24FN5O3/c1-13(24)20-7-9-22(10-8-20)16-12-15(14(18)11-17(16)23(25)26)21-5-3-19(2)4-6-21/h11-12H,3-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.409 g/mol  logS: -2.59442  SlogP: 1.1542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110959  Sterimol/B1: 2.46183  Sterimol/B2: 2.92341  Sterimol/B3: 4.66692
  Sterimol/B4: 9.91794  Sterimol/L: 14.9222 
 
 Surface and Volume Properties
  Accessible surface: 594.519  Positive charged surface: 431.282  Negative charged surface: 163.237  Volume: 334.5
  Hydrophobic surface: 468.854  Hydrophilic surface: 125.665
 
 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


MMs00562713
CHEMBLOCK-ZINC04619349