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CHEMBLOCK-ZINC00130838

 MMsINC code: MMs00501034
Type: Neutral
Formula: C14H11BrN2O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C14H11BrN2O2/c15-12-6-7-13(18)11(8-12)9-16-17-14(19)10-4-2-1-3-5-10/h1-9,18H,(H,17,19)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1328 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: 0.0012864  Sterimol/B1: 2.18101  Sterimol/B2: 2.18454  Sterimol/B3: 4.02244
  Sterimol/B4: 4.30597  Sterimol/L: 17.1239 
 
 Surface and Volume Properties
  Accessible surface: 515.996  Positive charged surface: 240.888  Negative charged surface: 275.109  Volume: 258
  Hydrophobic surface: 413.439  Hydrophilic surface: 102.557
 
 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.