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ASINEX-ZINC00903785

 MMsINC code: MMs00213818
Type: Neutral
Formula: C16H13BrN2O4
SMILES:   Brc1cc(ccc1O)C(=O)N\N=C\c1cc2OCCOc2cc1
InChI:   InChI=1/C16H13BrN2O4/c17-12-8-11(2-3-13(12)20)16(21)19-18-9-10-1-4-14-15(7-10)23-6-5-22-14/h1-4,7-9,20H,5-6H2,(H,19,21)/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.194 g/mol  logS: -4.51619  SlogP: 2.6898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00542146  Sterimol/B1: 2.87083  Sterimol/B2: 2.93836  Sterimol/B3: 2.94189
  Sterimol/B4: 6.6123  Sterimol/L: 19.2339 
 
 Surface and Volume Properties
  Accessible surface: 576.125  Positive charged surface: 320.049  Negative charged surface: 256.076  Volume: 301
  Hydrophobic surface: 439.156  Hydrophilic surface: 136.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00213819
ASINEX-ZINC00903785