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IBS-ZINC04642055

 MMsINC code: MMs01887637
Type: Tautomer
Formula: C20H20N4O5
SMILES:   O=C\1N(CC=C)C(=O)NC(=O)/C/1=C\NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C20H20N4O5/c1-3-8-24-18(26)14(17(25)23-20(24)28)11-22-16(19(27)29-2)9-12-10-21-15-7-5-4-6-13(12)15/h3-7,10-11,16,21-22H,1,8-9H2,2H3,(H,23,25,28)/b14-11+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.403 g/mol  logS: -3.49457  SlogP: 0.98987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15861  Sterimol/B1: 2.00946  Sterimol/B2: 4.07322  Sterimol/B3: 5.04443
  Sterimol/B4: 11.0306  Sterimol/L: 15.8417 
 
 Surface and Volume Properties
  Accessible surface: 663.358  Positive charged surface: 419.953  Negative charged surface: 239.792  Volume: 363.125
  Hydrophobic surface: 407.37  Hydrophilic surface: 255.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01887636
IBS-ZINC04642055