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PEAKDALE-ZINC01736538

 MMsINC code: MMs02614129
Type: Neutral
Formula: C11H17BrN4O
SMILES:   Brc1cnc(nc1)NCCCN1CCOCC1
InChI:   InChI=1/C11H17BrN4O/c12-10-8-14-11(15-9-10)13-2-1-3-16-4-6-17-7-5-16/h8-9H,1-7H2,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=26.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.188 g/mol  logS: -2.16747  SlogP: 1.3733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324032  Sterimol/B1: 2.46467  Sterimol/B2: 2.78327  Sterimol/B3: 3.42526
  Sterimol/B4: 4.87185  Sterimol/L: 17.3987 
 
 Surface and Volume Properties
  Accessible surface: 508.648  Positive charged surface: 377.344  Negative charged surface: 131.304  Volume: 251.75
  Hydrophobic surface: 438.316  Hydrophilic surface: 70.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02614130
PEAKDALE-ZINC01736538