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ENAMINE-ZINC03290387

 MMsINC code: MMs01352929
Type: Neutral
Formula: C8H10N6S
SMILES:   S=C(N)CCn1ncc2c1ncnc2N
InChI:   InChI=1/C8H10N6S/c9-6(15)1-2-14-8-5(3-13-14)7(10)11-4-12-8/h3-4H,1-2H2,(H2,9,15)(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.276 g/mol  logS: -2.47498  SlogP: 0.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070751  Sterimol/B1: 2.30186  Sterimol/B2: 3.25993  Sterimol/B3: 3.81815
  Sterimol/B4: 6.61799  Sterimol/L: 13.4193 
 
 Surface and Volume Properties
  Accessible surface: 416.36  Positive charged surface: 286.345  Negative charged surface: 124.178  Volume: 193.5
  Hydrophobic surface: 138.817  Hydrophilic surface: 277.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.