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PUBCHEM-ZINC06174352

 MMsINC code: MMs03580448
Type: Neutral
Formula: C19H20N4O5
SMILES:   OC=1N(C)C(=O)N(C)C(=O)C=1\C=N\C(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C19H20N4O5/c1-22-16(24)13(17(25)23(2)19(22)27)10-21-15(18(26)28-3)8-11-9-20-14-7-5-4-6-12(11)14/h4-7,9-10,15,20,24H,8H2,1-3H3/b21-10+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.392 g/mol  logS: -2.82871  SlogP: 1.61617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244789  Sterimol/B1: 2.40681  Sterimol/B2: 4.36137  Sterimol/B3: 6.75892
  Sterimol/B4: 7.66396  Sterimol/L: 14.866 
 
 Surface and Volume Properties
  Accessible surface: 610.041  Positive charged surface: 449.408  Negative charged surface: 158.212  Volume: 354.75
  Hydrophobic surface: 442.401  Hydrophilic surface: 167.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.