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PUBCHEM-ZINC01100276

 MMsINC code: MMs02770086
Type: Neutral
Formula: C15H18BrN3O
SMILES:   Brc1cc(\C=N\c2c(n(nc2C)CC)C)c(OC)cc1
InChI:   InChI=1/C15H18BrN3O/c1-5-19-11(3)15(10(2)18-19)17-9-12-8-13(16)6-7-14(12)20-4/h6-9H,5H2,1-4H3/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.233 g/mol  logS: -3.73443  SlogP: 4.30794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17031  Sterimol/B1: 3.62013  Sterimol/B2: 4.02397  Sterimol/B3: 5.66784
  Sterimol/B4: 6.02342  Sterimol/L: 15.6239 
 
 Surface and Volume Properties
  Accessible surface: 568.422  Positive charged surface: 352.81  Negative charged surface: 215.613  Volume: 298
  Hydrophobic surface: 523.3  Hydrophilic surface: 45.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.