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CHEMBLOCK-ZINC00051217

 MMsINC code: MMs00489131
Type: Neutral
Formula: C9H9N3S
SMILES:   S=C1NC(=NN1)Cc1ccccc1
InChI:   InChI=1/C9H9N3S/c13-9-10-8(11-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.258 g/mol  logS: -3.22993  SlogP: 1.02027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167516  Sterimol/B1: 3.22327  Sterimol/B2: 3.6155  Sterimol/B3: 3.63965
  Sterimol/B4: 4.08493  Sterimol/L: 13.382 
 
 Surface and Volume Properties
  Accessible surface: 395.192  Positive charged surface: 208.63  Negative charged surface: 186.561  Volume: 177
  Hydrophobic surface: 222.141  Hydrophilic surface: 173.051
 
 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.