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IBS-ZINC04642056

 MMsINC code: MMs01887638
Type: Neutral
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8822 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: 0.247291  Sterimol/B1: 2.06478  Sterimol/B2: 4.09808  Sterimol/B3: 6.23171
  Sterimol/B4: 11.453  Sterimol/L: 13.2133 
 
 Surface and Volume Properties
  Accessible surface: 635.501  Positive charged surface: 397.64  Negative charged surface: 234.824  Volume: 360.625
  Hydrophobic surface: 381.163  Hydrophilic surface: 254.338
 
 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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Ions/Tautomers related molecules


MMs01887639
IBS-ZINC04642056