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PUBCHEM-ZINC06119203

 MMsINC code: MMs03548161
Type: Neutral
Formula: C6H7N3OS
SMILES:   s1ccnc1N1CCNC1=O
InChI:   InChI=1/C6H7N3OS/c10-5-7-1-3-9(5)6-8-2-4-11-6/h2,4H,1,3H2,(H,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.208 g/mol  logS: -0.94241  SlogP: 0.6727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284839  Sterimol/B1: 2.38163  Sterimol/B2: 2.38215  Sterimol/B3: 2.40617
  Sterimol/B4: 4.84206  Sterimol/L: 10.6262 
 
 Surface and Volume Properties
  Accessible surface: 332.868  Positive charged surface: 229.449  Negative charged surface: 103.418  Volume: 143.75
  Hydrophobic surface: 241.803  Hydrophilic surface: 91.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.