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PUBCHEM-ZINC05934284

 MMsINC code: MMs03452086
Type: Neutral
Formula: C17H20N6O3
SMILES:   O1C(CO)C(O)C(NCc2ccccc2)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C17H20N6O3/c18-15-13-16(21-8-20-15)23(9-22-13)17-12(14(25)11(7-24)26-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14,17,19,24-25H,6-7H2,(H2,18,20,21)/t11-,12-,14+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.386 g/mol  logS: -2.70006  SlogP: 0.1794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822079  Sterimol/B1: 2.87083  Sterimol/B2: 3.74579  Sterimol/B3: 5.99219
  Sterimol/B4: 7.79444  Sterimol/L: 14.2406 
 
 Surface and Volume Properties
  Accessible surface: 593.756  Positive charged surface: 418.921  Negative charged surface: 174.835  Volume: 326.625
  Hydrophobic surface: 341.851  Hydrophilic surface: 251.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.