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ENAMINE-ZINC03425338

 MMsINC code: MMs01434066
Type: Neutral
Formula: C19H19N5OS
SMILES:   s1c2CCCc2c2c1ncnc2-n1c2c(nc1NCC(O)C)cccc2
InChI:   InChI=1/C19H19N5OS/c1-11(25)9-20-19-23-13-6-2-3-7-14(13)24(19)17-16-12-5-4-8-15(12)26-18(16)22-10-21-17/h2-3,6-7,10-11,25H,4-5,8-9H2,1H3,(H,20,23)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.461 g/mol  logS: -6.09796  SlogP: 3.31154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3177  Sterimol/B1: 2.36276  Sterimol/B2: 4.88357  Sterimol/B3: 5.48641
  Sterimol/B4: 9.34226  Sterimol/L: 14.0417 
 
 Surface and Volume Properties
  Accessible surface: 588.125  Positive charged surface: 380.296  Negative charged surface: 205.866  Volume: 338.75
  Hydrophobic surface: 439.96  Hydrophilic surface: 148.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.