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ENAMINE-ZINC05258409

 MMsINC code: MMs01602942
Type: Neutral
Formula: C14H11BrN2O2
SMILES:   Br\C(=C\C=1NC=NC=CC=1)\c1cc(ccc1)C(O)=O
InChI:   InChI=1/C14H11BrN2O2/c15-13(8-12-5-2-6-16-9-17-12)10-3-1-4-11(7-10)14(18)19/h1-9H,(H,16,17)(H,18,19)/b13-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.158 g/mol  logS: -4.14914  SlogP: 3.1497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00937875  Sterimol/B1: 2.50527  Sterimol/B2: 2.53935  Sterimol/B3: 2.62727
  Sterimol/B4: 6.23033  Sterimol/L: 15.915 
 
 Surface and Volume Properties
  Accessible surface: 474.638  Positive charged surface: 257.232  Negative charged surface: 217.406  Volume: 255.25
  Hydrophobic surface: 327.581  Hydrophilic surface: 147.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01602943
ENAMINE-ZINC05258409