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PUBCHEM-ZINC02548098

 MMsINC code: MMs02899035
Type: Neutral
Formula: C16H21BrN4
SMILES:   Brc1cc2c(ncnc2NCCCCN2CCCC2)cc1
InChI:   InChI=1/C16H21BrN4/c17-13-5-6-15-14(11-13)16(20-12-19-15)18-7-1-2-8-21-9-3-4-10-21/h5-6,11-12H,1-4,7-10H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=33.9629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.276 g/mol  logS: -4.18634  SlogP: 3.6802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225475  Sterimol/B1: 2.9262  Sterimol/B2: 3.43074  Sterimol/B3: 4.83121
  Sterimol/B4: 6.37117  Sterimol/L: 18.1302 
 
 Surface and Volume Properties
  Accessible surface: 593.637  Positive charged surface: 395.395  Negative charged surface: 192.706  Volume: 312.5
  Hydrophobic surface: 507.842  Hydrophilic surface: 85.795
 
 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


MMs02899036
PUBCHEM-ZINC02548098