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NANOSIN-ZINC01507198

 MMsINC code: MMs02195360
Type: Neutral
Formula: C11H8BrN3O
SMILES:   Brc1cc(cnc1)C(=O)Nc1cccnc1
InChI:   InChI=1/C11H8BrN3O/c12-9-4-8(5-14-6-9)11(16)15-10-2-1-3-13-7-10/h1-7H,(H,15,16)

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Potential Energy
Epot(MMFF94)=69.8776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.109 g/mol  logS: -1.92898  SlogP: 2.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154952  Sterimol/B1: 2.14158  Sterimol/B2: 2.98359  Sterimol/B3: 3.11652
  Sterimol/B4: 4.89104  Sterimol/L: 14.7126 
 
 Surface and Volume Properties
  Accessible surface: 439.584  Positive charged surface: 249.707  Negative charged surface: 189.877  Volume: 214.25
  Hydrophobic surface: 369.368  Hydrophilic surface: 70.216
 
 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: no related molecules available.