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ACDBLOCKS-ZINC04234675

 MMsINC code: MMs00001974
Type: Neutral
Formula: C10H10BrN3O
SMILES:   Brc1cc(OC)ccc1-c1n[nH]c(N)c1
InChI:   InChI=1/C10H10BrN3O/c1-15-6-2-3-7(8(11)4-6)9-5-10(12)14-13-9/h2-5H,1H3,(H3,12,13,14)

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Potential Energy
Epot(MMFF94)=61.6078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.114 g/mol  logS: -3.38901  SlogP: 2.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282814  Sterimol/B1: 2.46929  Sterimol/B2: 3.0373  Sterimol/B3: 4.33159
  Sterimol/B4: 4.63784  Sterimol/L: 14.4505 
 
 Surface and Volume Properties
  Accessible surface: 432.018  Positive charged surface: 249.804  Negative charged surface: 182.214  Volume: 210.75
  Hydrophobic surface: 305.084  Hydrophilic surface: 126.934
 
 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.