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ASINEX-ZINC04595565

 MMsINC code: MMs00354539
Type: Neutral
Formula: C11H9BrN4O
SMILES:   Brc1cnc(nc1)N\N=C\c1ccccc1O
InChI:   InChI=1/C11H9BrN4O/c12-9-6-13-11(14-7-9)16-15-5-8-3-1-2-4-10(8)17/h1-7,17H,(H,13,14,16)/b15-5+

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Potential Energy
Epot(MMFF94)=62.4914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.124 g/mol  logS: -3.23995  SlogP: 2.3907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00203546  Sterimol/B1: 2.13757  Sterimol/B2: 2.20242  Sterimol/B3: 3.33323
  Sterimol/B4: 4.63692  Sterimol/L: 15.7819 
 
 Surface and Volume Properties
  Accessible surface: 473.411  Positive charged surface: 268.917  Negative charged surface: 204.495  Volume: 229.5
  Hydrophobic surface: 363.338  Hydrophilic surface: 110.073
 
 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.