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PUBCHEM-ZINC00563705

 MMsINC code: MMs02704403
Type: Neutral
Formula: C6H9N3S
SMILES:   s1ccnc1NN=C(C)C
InChI:   InChI=1/C6H9N3S/c1-5(2)8-9-6-7-3-4-10-6/h3-4H,1-2H3,(H,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.225 g/mol  logS: -1.0239  SlogP: 1.9508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019854  Sterimol/B1: 2.06828  Sterimol/B2: 2.19186  Sterimol/B3: 2.51338
  Sterimol/B4: 4.93225  Sterimol/L: 11.6239 
 
 Surface and Volume Properties
  Accessible surface: 352.43  Positive charged surface: 212.777  Negative charged surface: 139.653  Volume: 147.125
  Hydrophobic surface: 296.341  Hydrophilic surface: 56.089
 
 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.