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NCID-ZINC05641900

 MMsINC code: MMs02482590
Type: Neutral
Formula: C11H11BrN4S
SMILES:   Brc1cc2c([nH]c(C)c2\C=N/NC(=S)N)cc1
InChI:   InChI=1/C11H11BrN4S/c1-6-9(5-14-16-11(13)17)8-4-7(12)2-3-10(8)15-6/h2-5,15H,1H3,(H3,13,16,17)/b14-5-

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Potential Energy
Epot(MMFF94)=39.0788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.207 g/mol  logS: -4.26464  SlogP: 2.40592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128119  Sterimol/B1: 2.02698  Sterimol/B2: 3.57246  Sterimol/B3: 4.40397
  Sterimol/B4: 9.95119  Sterimol/L: 11.8651 
 
 Surface and Volume Properties
  Accessible surface: 483.353  Positive charged surface: 218.891  Negative charged surface: 261.377  Volume: 246.875
  Hydrophobic surface: 288.431  Hydrophilic surface: 194.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.