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PUBCHEM-ZINC02548093

 MMsINC code: MMs02899031
Type: Neutral
Formula: C14H19BrN4
SMILES:   Brc1cc2c(ncnc2NCCCCN(C)C)cc1
InChI:   InChI=1/C14H19BrN4/c1-19(2)8-4-3-7-16-14-12-9-11(15)5-6-13(12)17-10-18-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.238 g/mol  logS: -3.63396  SlogP: 3.146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221428  Sterimol/B1: 2.37505  Sterimol/B2: 3.76643  Sterimol/B3: 4.33998
  Sterimol/B4: 6.90437  Sterimol/L: 17.092 
 
 Surface and Volume Properties
  Accessible surface: 558.991  Positive charged surface: 382.329  Negative charged surface: 170.446  Volume: 285.375
  Hydrophobic surface: 471.644  Hydrophilic surface: 87.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02899032
PUBCHEM-ZINC02548093