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SPECS-ZINC01028196

 MMsINC code: MMs03935327
Type: Neutral
Formula: C10H10BrN3O
SMILES:   Brc1ccc(cc1)-c1nc(OCC)[nH]n1
InChI:   InChI=1/C10H10BrN3O/c1-2-15-10-12-9(13-14-10)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=33.3705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.114 g/mol  logS: -4.73876  SlogP: 2.6329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106975  Sterimol/B1: 2.37549  Sterimol/B2: 2.37551  Sterimol/B3: 3.4179
  Sterimol/B4: 5.26749  Sterimol/L: 15.0571 
 
 Surface and Volume Properties
  Accessible surface: 446.641  Positive charged surface: 239.191  Negative charged surface: 207.45  Volume: 212.125
  Hydrophobic surface: 331.181  Hydrophilic surface: 115.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.