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ASINEX-ZINC00262413

 MMsINC code: MMs00102187
Type: Neutral
Formula: C14H6BrNO3
SMILES:   Brc1cc(O)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C14H6BrNO3/c15-8-5-9(17)10-11-12(8)16-19-14(11)7-4-2-1-3-6(7)13(10)18/h1-5,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.11 g/mol  logS: -5.42884  SlogP: 3.5073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00309389  Sterimol/B1: 2.11182  Sterimol/B2: 2.23705  Sterimol/B3: 4.06529
  Sterimol/B4: 5.12138  Sterimol/L: 13.4146 
 
 Surface and Volume Properties
  Accessible surface: 443.239  Positive charged surface: 180.461  Negative charged surface: 257.242  Volume: 233.125
  Hydrophobic surface: 332.013  Hydrophilic surface: 111.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.