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PUBCHEM-ZINC04600557

 MMsINC code: MMs03140420
Type: Neutral
Formula: C19H14BrN5
SMILES:   Brc1ccc(cc1)-c1n[nH]cc1\C=N\Nc1nc2c(cc1)cccc2
InChI:   InChI=1/C19H14BrN5/c20-16-8-5-14(6-9-16)19-15(12-22-25-19)11-21-24-18-10-7-13-3-1-2-4-17(13)23-18/h1-12H,(H,22,25)(H,23,24)/b21-11+

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Potential Energy
Epot(MMFF94)=96.4336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.26 g/mol  logS: -5.82832  SlogP: 4.8334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011136  Sterimol/B1: 2.74325  Sterimol/B2: 2.93821  Sterimol/B3: 5.41579
  Sterimol/B4: 5.61638  Sterimol/L: 19.168 
 
 Surface and Volume Properties
  Accessible surface: 623.155  Positive charged surface: 296.617  Negative charged surface: 321.406  Volume: 334
  Hydrophobic surface: 471.583  Hydrophilic surface: 151.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.