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PUBCHEM-ZINC00574373

 MMsINC code: MMs02707794
Type: Neutral
Formula: C11H11BrN4S
SMILES:   Brc1ccc(cc1)CSc1nc(N)cc(n1)N
InChI:   InChI=1/C11H11BrN4S/c12-8-3-1-7(2-4-8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H4,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-2.8256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.207 g/mol  logS: -4.83345  SlogP: 2.9622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634573  Sterimol/B1: 2.42091  Sterimol/B2: 4.37252  Sterimol/B3: 4.39569
  Sterimol/B4: 4.8157  Sterimol/L: 16.2947 
 
 Surface and Volume Properties
  Accessible surface: 499.507  Positive charged surface: 258.821  Negative charged surface: 240.686  Volume: 245.125
  Hydrophobic surface: 280.276  Hydrophilic surface: 219.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.