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ASINEX-ZINC01791160

 MMsINC code: MMs00257541
Type: Neutral
Formula: C14H12BrN2O2+
SMILES:   Brc1ccc(cc1)C(=O)C[n+]1cc(ccc1)C(=O)N
InChI:   InChI=1/C14H11BrN2O2/c15-12-5-3-10(4-6-12)13(18)9-17-7-1-2-11(8-17)14(16)19/h1-8H,9H2,(H-,16,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.166 g/mol  logS: -3.43812  SlogP: 1.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771975  Sterimol/B1: 2.42406  Sterimol/B2: 3.30518  Sterimol/B3: 4.00208
  Sterimol/B4: 6.23751  Sterimol/L: 16.696 
 
 Surface and Volume Properties
  Accessible surface: 502.853  Positive charged surface: 252.19  Negative charged surface: 250.663  Volume: 260.125
  Hydrophobic surface: 348.134  Hydrophilic surface: 154.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.