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KEYORGANICS-ZINC04038155

 MMsINC code: MMs02117814
Type: Neutral
Formula: C6H6N2S
SMILES:   s1ccc(C#N)c1NC
InChI:   InChI=1/C6H6N2S/c1-8-6-5(4-7)2-3-9-6/h2-3,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.194 g/mol  logS: -1.49728  SlogP: 1.66148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240819  Sterimol/B1: 2.37489  Sterimol/B2: 2.37522  Sterimol/B3: 3.54676
  Sterimol/B4: 5.54256  Sterimol/L: 9.67179 
 
 Surface and Volume Properties
  Accessible surface: 310.552  Positive charged surface: 180.493  Negative charged surface: 130.059  Volume: 130.375
  Hydrophobic surface: 217.086  Hydrophilic surface: 93.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.