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APOLLO-ZINC02169719

 MMsINC code: MMs00051001
Type: Neutral
Formula: C7H8BrN3S
SMILES:   Brc1ccc(NC(=S)NN)cc1
InChI:   InChI=1/C7H8BrN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=70.2676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.132 g/mol  logS: -3.63957  SlogP: 1.6092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407635  Sterimol/B1: 2.17938  Sterimol/B2: 3.19451  Sterimol/B3: 3.98766
  Sterimol/B4: 4.77019  Sterimol/L: 13.1822 
 
 Surface and Volume Properties
  Accessible surface: 393.363  Positive charged surface: 168.399  Negative charged surface: 224.964  Volume: 182.625
  Hydrophobic surface: 220.72  Hydrophilic surface: 172.643
 
 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.