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PUBCHEM-ZINC05793364

 MMsINC code: MMs03388534
Type: Neutral
Formula: C13H11BrN4
SMILES:   Brc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1
InChI:   InChI=1/C13H11BrN4/c1-8-6-12-13(7-11(8)15)17-18(16-12)10-4-2-9(14)3-5-10/h2-7H,15H2,1H3

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Potential Energy
Epot(MMFF94)=77.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.163 g/mol  logS: -3.84627  SlogP: 3.07362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00377265  Sterimol/B1: 2.17116  Sterimol/B2: 2.51185  Sterimol/B3: 2.59294
  Sterimol/B4: 5.36352  Sterimol/L: 16.1743 
 
 Surface and Volume Properties
  Accessible surface: 485.5  Positive charged surface: 222.196  Negative charged surface: 263.305  Volume: 244.375
  Hydrophobic surface: 388.635  Hydrophilic surface: 96.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.