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ENAMINE-ZINC06551168

 MMsINC code: MMs01671528
Type: Neutral
Formula: C7H11N3S
SMILES:   s1cc(nc1\N=C\N(C)C)C
InChI:   InChI=1/C7H11N3S/c1-6-4-11-7(9-6)8-5-10(2)3/h4-5H,1-3H3/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.252 g/mol  logS: -1.25679  SlogP: 1.67292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197134  Sterimol/B1: 2.37628  Sterimol/B2: 2.51235  Sterimol/B3: 2.75873
  Sterimol/B4: 4.69708  Sterimol/L: 12.5715 
 
 Surface and Volume Properties
  Accessible surface: 386.793  Positive charged surface: 280.331  Negative charged surface: 106.462  Volume: 167.75
  Hydrophobic surface: 334.653  Hydrophilic surface: 52.14
 
 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.