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PUBCHEM-ZINC01719289

 MMsINC code: MMs02819306
Type: Neutral
Formula: C10H9N3S
SMILES:   S1c2c(-n3c1nnc3CC)cccc2
InChI:   InChI=1/C10H9N3S/c1-2-9-11-12-10-13(9)7-5-3-4-6-8(7)14-10/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.269 g/mol  logS: -3.1011  SlogP: 2.29427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600488  Sterimol/B1: 2.10268  Sterimol/B2: 3.0322  Sterimol/B3: 3.43908
  Sterimol/B4: 6.10376  Sterimol/L: 10.757 
 
 Surface and Volume Properties
  Accessible surface: 376.76  Positive charged surface: 187.511  Negative charged surface: 189.249  Volume: 184.5
  Hydrophobic surface: 290.382  Hydrophilic surface: 86.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.