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CHEMBLOCK-ZINC04571284

 MMsINC code: MMs00557318
Type: Neutral
Formula: C16H23FN4O2
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCNCC2)cc1N1CCCCCC1
InChI:   InChI=1/C16H23FN4O2/c17-13-11-16(21(22)23)15(20-9-5-18-6-10-20)12-14(13)19-7-3-1-2-4-8-19/h11-12,18H,1-10H2

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Potential Energy
Epot(MMFF94)=205.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.384 g/mol  logS: -3.19661  SlogP: 2.5239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137433  Sterimol/B1: 3.90461  Sterimol/B2: 3.94167  Sterimol/B3: 4.55977
  Sterimol/B4: 5.70264  Sterimol/L: 13.6927 
 
 Surface and Volume Properties
  Accessible surface: 541.478  Positive charged surface: 392.209  Negative charged surface: 149.27  Volume: 300.875
  Hydrophobic surface: 425.664  Hydrophilic surface: 115.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00557319
CHEMBLOCK-ZINC04571284