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MAYBRIDGE-ZINC00116441

 MMsINC code: MMs02134357
Type: Neutral
Formula: C11H11BrN4O
SMILES:   Brc1cnn(C)c1NC(=O)Nc1ccccc1
InChI:   InChI=1/C11H11BrN4O/c1-16-10(9(12)7-13-16)15-11(17)14-8-5-3-2-4-6-8/h2-7H,1H3,(H2,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.14 g/mol  logS: -2.98375  SlogP: 3.1858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978257  Sterimol/B1: 2.17293  Sterimol/B2: 2.20011  Sterimol/B3: 4.99125
  Sterimol/B4: 6.48545  Sterimol/L: 14.0431 
 
 Surface and Volume Properties
  Accessible surface: 471.465  Positive charged surface: 261.417  Negative charged surface: 210.048  Volume: 235
  Hydrophobic surface: 406.402  Hydrophilic surface: 65.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.