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NANOSIN-ZINC01510727

 MMsINC code: MMs02196714
Type: Neutral
Formula: C7H11N3S
SMILES:   s1cc(nc1NN=C(C)C)C
InChI:   InChI=1/C7H11N3S/c1-5(2)9-10-7-8-6(3)4-11-7/h4H,1-3H3,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.252 g/mol  logS: -1.33729  SlogP: 2.25922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196554  Sterimol/B1: 2.37628  Sterimol/B2: 2.51307  Sterimol/B3: 2.7266
  Sterimol/B4: 4.6519  Sterimol/L: 12.6194 
 
 Surface and Volume Properties
  Accessible surface: 390.095  Positive charged surface: 230.392  Negative charged surface: 159.703  Volume: 166.125
  Hydrophobic surface: 333.034  Hydrophilic surface: 57.061
 
 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.