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PUBCHEM-ZINC01093697

 MMsINC code: MMs02768395
Type: Neutral
Formula: C14H16BrN3
SMILES:   Brc1ccc(cc1)\C=N\c1c(n(nc1C)CC)C
InChI:   InChI=1/C14H16BrN3/c1-4-18-11(3)14(10(2)17-18)16-9-12-5-7-13(15)8-6-12/h5-9H,4H2,1-3H3/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.207 g/mol  logS: -3.68405  SlogP: 4.29934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859866  Sterimol/B1: 3.21143  Sterimol/B2: 3.23529  Sterimol/B3: 4.45647
  Sterimol/B4: 5.99787  Sterimol/L: 16.8793 
 
 Surface and Volume Properties
  Accessible surface: 530.467  Positive charged surface: 293.937  Negative charged surface: 236.53  Volume: 272.875
  Hydrophobic surface: 483.978  Hydrophilic surface: 46.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.