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NCID-ZINC01766295

 MMsINC code: MMs02369826
Type: Neutral
Formula: C12H11BrN2O
SMILES:   BrC=1C(=O)NC(=NC=1C)Cc1ccccc1
InChI:   InChI=1/C12H11BrN2O/c1-8-11(13)12(16)15-10(14-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.137 g/mol  logS: -3.96121  SlogP: 2.49267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143777  Sterimol/B1: 1.969  Sterimol/B2: 3.6161  Sterimol/B3: 3.61948
  Sterimol/B4: 6.48911  Sterimol/L: 12.9569 
 
 Surface and Volume Properties
  Accessible surface: 443.416  Positive charged surface: 234.141  Negative charged surface: 209.275  Volume: 228
  Hydrophobic surface: 369.214  Hydrophilic surface: 74.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.