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ENAMINE-ZINC07058638

 MMsINC code: MMs01721409
Type: Neutral
Formula: C14H13BrN3O2+
SMILES:   Brc1cc(NC(=O)C[n+]2cc(ccc2)C(=O)N)ccc1
InChI:   InChI=1/C14H12BrN3O2/c15-11-4-1-5-12(7-11)17-13(19)9-18-6-2-3-10(8-18)14(16)20/h1-8H,9H2,(H2-,16,17,19,20)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.181 g/mol  logS: -3.3353  SlogP: 1.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680111  Sterimol/B1: 2.51021  Sterimol/B2: 3.24164  Sterimol/B3: 4.04295
  Sterimol/B4: 6.05448  Sterimol/L: 16.674 
 
 Surface and Volume Properties
  Accessible surface: 532.298  Positive charged surface: 287.983  Negative charged surface: 244.315  Volume: 272.25
  Hydrophobic surface: 360.3  Hydrophilic surface: 171.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.