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OAKWOOD-ZINC04243597

 MMsINC code: MMs02548778
Type: Neutral
Formula: C10H11BrN2O
SMILES:   Brc1cc2nc([nH]c2cc1)CCCO
InChI:   InChI=1/C10H11BrN2O/c11-7-3-4-8-9(6-7)13-10(12-8)2-1-5-14/h3-4,6,14H,1-2,5H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=17.7411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.115 g/mol  logS: -2.76105  SlogP: 2.25027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034848  Sterimol/B1: 2.48973  Sterimol/B2: 3.40732  Sterimol/B3: 3.48347
  Sterimol/B4: 4.69738  Sterimol/L: 14.6872 
 
 Surface and Volume Properties
  Accessible surface: 439.189  Positive charged surface: 250.338  Negative charged surface: 188.851  Volume: 205.625
  Hydrophobic surface: 341.92  Hydrophilic surface: 97.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.