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ASINEX-ZINC00345114

 MMsINC code: MMs00121705
Type: Neutral
Formula: C14H9BrN2O2
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/c2ccc(O)cc2)cc1
InChI:   InChI=1/C14H9BrN2O2/c15-8-1-6-12-11(7-8)13(14(19)17-12)16-9-2-4-10(18)5-3-9/h1-7,18H,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.142 g/mol  logS: -4.68779  SlogP: 3.2276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921838  Sterimol/B1: 2.30833  Sterimol/B2: 4.43512  Sterimol/B3: 4.87524
  Sterimol/B4: 6.35798  Sterimol/L: 12.6473 
 
 Surface and Volume Properties
  Accessible surface: 468.394  Positive charged surface: 221.626  Negative charged surface: 246.768  Volume: 246.125
  Hydrophobic surface: 316.038  Hydrophilic surface: 152.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.