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PUBCHEM-ZINC01093695

 MMsINC code: MMs02768394
Type: Neutral
Formula: C16H21BrN4
SMILES:   Brc1cc(ccc1N(C)C)\C=N\c1c(n(nc1C)CC)C
InChI:   InChI=1/C16H21BrN4/c1-6-21-12(3)16(11(2)19-21)18-10-13-7-8-15(20(4)5)14(17)9-13/h7-10H,6H2,1-5H3/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.276 g/mol  logS: -3.61146  SlogP: 4.36534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055196  Sterimol/B1: 3.0939  Sterimol/B2: 4.51814  Sterimol/B3: 4.60476
  Sterimol/B4: 6.18213  Sterimol/L: 17.4924 
 
 Surface and Volume Properties
  Accessible surface: 594.702  Positive charged surface: 396.514  Negative charged surface: 198.188  Volume: 319.75
  Hydrophobic surface: 546.599  Hydrophilic surface: 48.103
 
 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.