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CHEMBRIDGE-ZINC04953536

 MMsINC code: MMs00814339
Type: Neutral
Formula: C19H14BrN5
SMILES:   Brc1ccc(cc1)\C=N\Nc1cc2nn(nc2cc1)-c1ccccc1
InChI:   InChI=1/C19H14BrN5/c20-15-8-6-14(7-9-15)13-21-22-16-10-11-18-19(12-16)24-25(23-18)17-4-2-1-3-5-17/h1-13,22H/b21-13+

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Potential Energy
Epot(MMFF94)=103.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.26 g/mol  logS: -5.58695  SlogP: 4.629  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.43379e-07  Sterimol/B1: 2.16233  Sterimol/B2: 2.16967  Sterimol/B3: 3.99793
  Sterimol/B4: 4.10031  Sterimol/L: 22.1076 
 
 Surface and Volume Properties
  Accessible surface: 631.281  Positive charged surface: 286.869  Negative charged surface: 344.411  Volume: 335.625
  Hydrophobic surface: 542.887  Hydrophilic surface: 88.394
 
 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.