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PUBCHEM-ZINC05140142

 MMsINC code: MMs03211950
Type: Neutral
Formula: C20H19N3O5
SMILES:   O=C1N2C(=CC(C(O)(CC)C(O)=O)=C1CO)c1nc3c(cc1C2)c(N)ccc3
InChI:   InChI=1/C20H19N3O5/c1-2-20(28,19(26)27)13-7-16-17-10(8-23(16)18(25)12(13)9-24)6-11-14(21)4-3-5-15(11)22-17/h3-7,24,28H,2,8-9,21H2,1H3,(H,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -3.37471  SlogP: 1.2947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626844  Sterimol/B1: 2.30402  Sterimol/B2: 3.61769  Sterimol/B3: 6.17878
  Sterimol/B4: 6.44961  Sterimol/L: 16.0962 
 
 Surface and Volume Properties
  Accessible surface: 590.081  Positive charged surface: 383.893  Negative charged surface: 200.782  Volume: 335.625
  Hydrophobic surface: 314.628  Hydrophilic surface: 275.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03211951
PUBCHEM-ZINC05140142