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ENAMINE-ZINC07140989

MMsINC code: MMs01722616

Type: Neutral
Formula: C15H18N4OS
SMILES:   S1CC(=NN=C1NC(COC)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H18N4OS/c1-10(8-20-2)17-15-19-18-14(9-21-15)12-7-16-13-6-4-3-5-11(12)13/h3-7,10,16H,8-9H2,1-2H3,(H,17,19)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.0762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.402 g/mol  logS: -4.12025  SlogP: 2.5993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203022  Sterimol/B1: 2.36657  Sterimol/B2: 3.29807  Sterimol/B3: 3.81883
  Sterimol/B4: 6.33195  Sterimol/L: 17.6408 
 
 Surface and Volume Properties
  Accessible surface: 558.661  Positive charged surface: 366.072  Negative charged surface: 187.447  Volume: 288.25
  Hydrophobic surface: 402.854  Hydrophilic surface: 155.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.