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CHEMBRIDGE-ZINC04597544

 MMsINC code: MMs00772447
Type: Tautomer
Formula: C14H16BrN3
SMILES:   Brc1ccc(nc1)NCc1ccc(N(C)C)cc1
InChI:   InChI=1/C14H16BrN3/c1-18(2)13-6-3-11(4-7-13)9-16-14-8-5-12(15)10-17-14/h3-8,10H,9H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.207 g/mol  logS: -3.02016  SlogP: 3.7886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055209  Sterimol/B1: 2.35457  Sterimol/B2: 3.533  Sterimol/B3: 3.7332
  Sterimol/B4: 4.89167  Sterimol/L: 17.7121 
 
 Surface and Volume Properties
  Accessible surface: 521.64  Positive charged surface: 326.774  Negative charged surface: 194.866  Volume: 269.875
  Hydrophobic surface: 474.072  Hydrophilic surface: 47.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00772446
CHEMBRIDGE-ZINC04597544