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IBS-ZINC04295288

 MMsINC code: MMs01883016
Type: Neutral
Formula: C17H13BrN4S
SMILES:   Brc1ccccc1C1=Nn2c(SC1)nnc2-c1ccc(cc1)C
InChI:   InChI=1/C17H13BrN4S/c1-11-6-8-12(9-7-11)16-19-20-17-22(16)21-15(10-23-17)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=98.7619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.289 g/mol  logS: -8.20528  SlogP: 4.37412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772799  Sterimol/B1: 2.60586  Sterimol/B2: 4.09716  Sterimol/B3: 4.71076
  Sterimol/B4: 8.21201  Sterimol/L: 14.0355 
 
 Surface and Volume Properties
  Accessible surface: 566.309  Positive charged surface: 247.527  Negative charged surface: 318.782  Volume: 314.75
  Hydrophobic surface: 462.842  Hydrophilic surface: 103.467
 
 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.