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ASINEX-ZINC00053342

 MMsINC code: MMs00065817
Type: Neutral
Formula: C14H12BrN3
SMILES:   Brc1cc(ccc1)-c1nn2c(N=C(C=C2C)C)c1
InChI:   InChI=1/C14H12BrN3/c1-9-6-10(2)18-14(16-9)8-13(17-18)11-4-3-5-12(15)7-11/h3-8H,1-2H3

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Potential Energy
Epot(MMFF94)=60.7397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.175 g/mol  logS: -4.70233  SlogP: 4.2794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00821864  Sterimol/B1: 2.37711  Sterimol/B2: 2.51203  Sterimol/B3: 3.23513
  Sterimol/B4: 6.38959  Sterimol/L: 14.7762 
 
 Surface and Volume Properties
  Accessible surface: 500.679  Positive charged surface: 227.845  Negative charged surface: 272.834  Volume: 254.5
  Hydrophobic surface: 464.969  Hydrophilic surface: 35.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.