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NCID-ZINC01575694

 MMsINC code: MMs02234423
Type: Neutral
Formula: C6H9N3S
SMILES:   s1ccnc1\N=C\N(C)C
InChI:   InChI=1/C6H9N3S/c1-9(2)5-8-6-7-3-4-10-6/h3-5H,1-2H3/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.225 g/mol  logS: -0.9434  SlogP: 1.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199177  Sterimol/B1: 1.97689  Sterimol/B2: 2.37504  Sterimol/B3: 2.51413
  Sterimol/B4: 4.94034  Sterimol/L: 11.6304 
 
 Surface and Volume Properties
  Accessible surface: 351.579  Positive charged surface: 263.983  Negative charged surface: 87.5953  Volume: 151
  Hydrophobic surface: 297.415  Hydrophilic surface: 54.164
 
 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.