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PEAKDALE-ZINC01498968

 MMsINC code: MMs02611189
Type: Neutral
Formula: C10H14BrN3O
SMILES:   Brc1cnc(nc1)N1CC(OC(C1)C)C
InChI:   InChI=1/C10H14BrN3O/c1-7-5-14(6-8(2)15-7)10-12-3-9(11)4-13-10/h3-4,7-8H,5-6H2,1-2H3/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=77.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.146 g/mol  logS: -2.85318  SlogP: 1.8527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807494  Sterimol/B1: 2.20309  Sterimol/B2: 2.9577  Sterimol/B3: 3.27067
  Sterimol/B4: 6.61808  Sterimol/L: 13.5731 
 
 Surface and Volume Properties
  Accessible surface: 445.186  Positive charged surface: 289.734  Negative charged surface: 155.453  Volume: 220.5
  Hydrophobic surface: 362.95  Hydrophilic surface: 82.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.