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NCID-ZINC05810415

 MMsINC code: MMs02500045
Type: Neutral
Formula: C19H23N3O9
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(OC)N(C)C(=O)c2cc1
InChI:   InChI=1/C19H23N3O9/c1-9(23)29-13-8-28-18(15(31-11(3)25)14(13)30-10(2)24)22-7-6-12-16(22)20-19(27-5)21(4)17(12)26/h6-7,13-15,18H,8H2,1-5H3/t13-,14+,15+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=70.8188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.405 g/mol  logS: -2.22957  SlogP: 0.627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279747  Sterimol/B1: 1.969  Sterimol/B2: 3.1874  Sterimol/B3: 7.26117
  Sterimol/B4: 10.5931  Sterimol/L: 15.2086 
 
 Surface and Volume Properties
  Accessible surface: 682.582  Positive charged surface: 453.108  Negative charged surface: 229.474  Volume: 381.875
  Hydrophobic surface: 513.076  Hydrophilic surface: 169.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.