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CHEMBRIDGE-ZINC04664999

 MMsINC code: MMs00775493
Type: Neutral
Formula: C17H11BrN4S
SMILES:   Brc1ccccc1-c1n2N=C(Sc2nn1)\C=C\c1ccccc1
InChI:   InChI=1/C17H11BrN4S/c18-14-9-5-4-8-13(14)16-19-20-17-22(16)21-15(23-17)11-10-12-6-2-1-3-7-12/h1-11H/b11-10+

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Potential Energy
Epot(MMFF94)=100.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.273 g/mol  logS: -7.69743  SlogP: 4.6883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192427  Sterimol/B1: 3.23082  Sterimol/B2: 3.2689  Sterimol/B3: 3.73356
  Sterimol/B4: 6.49451  Sterimol/L: 17.2946 
 
 Surface and Volume Properties
  Accessible surface: 584.135  Positive charged surface: 233.731  Negative charged surface: 350.405  Volume: 311.625
  Hydrophobic surface: 509.32  Hydrophilic surface: 74.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.