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IBS-ZINC05026785

 MMsINC code: MMs01915145
Type: Tautomer
Formula: C21H22N4O5
SMILES:   O=C\1N(CC=C)C(=O)NC(=O)/C/1=C(/NC(Cc1c2c([nH]c1)cccc2)C(OC)=
O)\C
InChI:   InChI=1/C21H22N4O5/c1-4-9-25-19(27)17(18(26)24-21(25)29)12(2)23-16(20(28)30-3)10-13-11-22-15-8-6-5-7-14(13)15/h4-8,11,16,22-23H,1,9-10H2,2-3H3,(H,24,26,29)/b17-12+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.43 g/mol  logS: -3.80073  SlogP: 1.37997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173769  Sterimol/B1: 2.90477  Sterimol/B2: 6.17798  Sterimol/B3: 6.45507
  Sterimol/B4: 6.59241  Sterimol/L: 15.8751 
 
 Surface and Volume Properties
  Accessible surface: 675.832  Positive charged surface: 435.041  Negative charged surface: 237.169  Volume: 378.75
  Hydrophobic surface: 437.069  Hydrophilic surface: 238.763
 
 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:


MMs01915144
IBS-ZINC05026785