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PUBCHEM-ZINC05753355

 MMsINC code: MMs03371846
Type: Neutral
Formula: C18H18N4O5
SMILES:   OC=1N(C)C(=O)NC(=O)C=1\C=N\C(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C18H18N4O5/c1-22-16(24)12(15(23)21-18(22)26)9-20-14(17(25)27-2)7-10-8-19-13-6-4-3-5-11(10)13/h3-6,8-9,14,19,24H,7H2,1-2H3,(H,21,23,26)/b20-9+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.365 g/mol  logS: -2.9347  SlogP: 1.27397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160178  Sterimol/B1: 2.52469  Sterimol/B2: 5.36931  Sterimol/B3: 5.55473
  Sterimol/B4: 7.82698  Sterimol/L: 14.1022 
 
 Surface and Volume Properties
  Accessible surface: 618.845  Positive charged surface: 427.152  Negative charged surface: 188.709  Volume: 331.5
  Hydrophobic surface: 400.069  Hydrophilic surface: 218.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.