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PUBCHEM-ZINC05793933

 MMsINC code: MMs03388861
Type: Neutral
Formula: C19H17N5O5
SMILES:   Oc1n(c2c(cccc2)c1N=NC(=O)CNC(=O)c1ccncc1)CC(OC)=O
InChI:   InChI=1/C19H17N5O5/c1-29-16(26)11-24-14-5-3-2-4-13(14)17(19(24)28)23-22-15(25)10-21-18(27)12-6-8-20-9-7-12/h2-9,28H,10-11H2,1H3,(H,21,27)/b23-22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.375 g/mol  logS: -3.06485  SlogP: 2.2216  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0203563  Sterimol/B1: 2.17048  Sterimol/B2: 2.26829  Sterimol/B3: 4.51637
  Sterimol/B4: 9.95284  Sterimol/L: 19.7933 
 
 Surface and Volume Properties
  Accessible surface: 678.549  Positive charged surface: 440.099  Negative charged surface: 233.206  Volume: 351
  Hydrophobic surface: 504.047  Hydrophilic surface: 174.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.