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ASINEX-ZINC00289396

 MMsINC code: MMs00110027
Type: Neutral
Formula: C13H10BrN3O
SMILES:   Brc1cc(cnc1)C(=O)N\N=C\c1ccccc1
InChI:   InChI=1/C13H10BrN3O/c14-12-6-11(8-15-9-12)13(18)17-16-7-10-4-2-1-3-5-10/h1-9H,(H,17,18)/b16-7+

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Potential Energy
Epot(MMFF94)=76.8505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.147 g/mol  logS: -3.3704  SlogP: 2.608  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.66736e-07  Sterimol/B1: 2.16373  Sterimol/B2: 2.16827  Sterimol/B3: 3.47426
  Sterimol/B4: 4.31835  Sterimol/L: 17.2233 
 
 Surface and Volume Properties
  Accessible surface: 500.195  Positive charged surface: 249.588  Negative charged surface: 250.607  Volume: 247.625
  Hydrophobic surface: 410.681  Hydrophilic surface: 89.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00110028
ASINEX-ZINC00289396