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ASINEX-ZINC00048131

 MMsINC code: MMs00064382
Type: Neutral
Formula: C14H11BrN2O2
SMILES:   Brc1ccc(cc1)C(=O)N\N=C\c1ccccc1O
InChI:   InChI=1/C14H11BrN2O2/c15-12-7-5-10(6-8-12)14(19)17-16-9-11-3-1-2-4-13(11)18/h1-9,18H,(H,17,19)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.158 g/mol  logS: -4.26659  SlogP: 2.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00131046  Sterimol/B1: 2.16449  Sterimol/B2: 2.20494  Sterimol/B3: 2.88484
  Sterimol/B4: 4.9232  Sterimol/L: 17.9586 
 
 Surface and Volume Properties
  Accessible surface: 519.055  Positive charged surface: 241.702  Negative charged surface: 277.353  Volume: 259.125
  Hydrophobic surface: 414.061  Hydrophilic surface: 104.994
 
 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.