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ACROSORGANICS-ZINC00000923

 MMsINC code: MMs00002573
Type: Neutral
Formula: C9H9N3S
SMILES:   s1c(-c2ccccc2)c(nc1N)N
InChI:   InChI=1/C9H9N3S/c10-8-7(13-9(11)12-8)6-4-2-1-3-5-6/h1-5H,10H2,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.258 g/mol  logS: -3.00445  SlogP: 1.9745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487375  Sterimol/B1: 2.62462  Sterimol/B2: 2.86625  Sterimol/B3: 3.38472
  Sterimol/B4: 4.51342  Sterimol/L: 12.5871 
 
 Surface and Volume Properties
  Accessible surface: 379.731  Positive charged surface: 221.191  Negative charged surface: 158.54  Volume: 175.875
  Hydrophobic surface: 222.05  Hydrophilic surface: 157.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.