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ASINEX-ZINC00063125

 MMsINC code: MMs00067502
Type: Neutral
Formula: C13H10BrN3O2
SMILES:   Brc1cc(\C=N\NC(=O)c2cccnc2)c(O)cc1
InChI:   InChI=1/C13H10BrN3O2/c14-11-3-4-12(18)10(6-11)8-16-17-13(19)9-2-1-5-15-7-9/h1-8,18H,(H,17,19)/b16-8+

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Potential Energy
Epot(MMFF94)=85.6269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.146 g/mol  logS: -3.00845  SlogP: 2.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00134596  Sterimol/B1: 2.1533  Sterimol/B2: 2.22159  Sterimol/B3: 3.28192
  Sterimol/B4: 5.00037  Sterimol/L: 17.0776 
 
 Surface and Volume Properties
  Accessible surface: 503.258  Positive charged surface: 269.532  Negative charged surface: 233.726  Volume: 252.25
  Hydrophobic surface: 386.044  Hydrophilic surface: 117.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.