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CHEMBRIDGE-ZINC00286850

 MMsINC code: MMs00601524
Type: Neutral
Formula: C11H4BrN3O
SMILES:   Brc1cc2c(NC(=O)C2=C(C#N)C#N)cc1
InChI:   InChI=1/C11H4BrN3O/c12-7-1-2-9-8(3-7)10(11(16)15-9)6(4-13)5-14/h1-3H,(H,15,16)

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Potential Energy
Epot(MMFF94)=33.0925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.077 g/mol  logS: -4.0795  SlogP: 2.20197  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.3524e-07  Sterimol/B1: 2.16574  Sterimol/B2: 2.16626  Sterimol/B3: 4.39438
  Sterimol/B4: 5.22521  Sterimol/L: 12.1932 
 
 Surface and Volume Properties
  Accessible surface: 412.501  Positive charged surface: 153.803  Negative charged surface: 258.698  Volume: 206.75
  Hydrophobic surface: 206.108  Hydrophilic surface: 206.393
 
 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.