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CHEMBLOCK-ZINC04619349

MMsINC code: MMs00562713

Type: Ionized
Formula: C17H25FN5O3+
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCN(CC2)C(=O)C)cc1N1CC[NH+](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/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=148.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -2.57003  SlogP: -0.2629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517587  Sterimol/B1: 2.13449  Sterimol/B2: 3.67635  Sterimol/B3: 3.73317
  Sterimol/B4: 8.47779  Sterimol/L: 17.391 
 
 Surface and Volume Properties
  Accessible surface: 600.407  Positive charged surface: 444.13  Negative charged surface: 156.277  Volume: 342.625
  Hydrophobic surface: 429.661  Hydrophilic surface: 170.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs00562712
CHEMBLOCK-ZINC04619349