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NCID-ZINC05392846

 MMsINC code: MMs02458485
Type: Neutral
Formula: C17H19N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(Nc3ccc(OC)cc3)c2nc1
InChI:   InChI=1/C17H19N5O5/c1-26-10-4-2-9(3-5-10)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)27-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13+,14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.369 g/mol  logS: -2.9125  SlogP: 0.2855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366834  Sterimol/B1: 3.12819  Sterimol/B2: 3.60714  Sterimol/B3: 3.67331
  Sterimol/B4: 5.30667  Sterimol/L: 19.4815 
 
 Surface and Volume Properties
  Accessible surface: 610.741  Positive charged surface: 460.601  Negative charged surface: 150.14  Volume: 326.625
  Hydrophobic surface: 369.076  Hydrophilic surface: 241.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.