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CHEMBRIDGE-ZINC02848943

MMsINC code: MMs00726632

Type: Tautomer
Formula: C₂₂H₁₈N₄O₆

SMILES:

Oc1cc(cc(O)c1)C(=O)N\N=C/c1ccc(cc1)\C=N/NC(=O)c1cc(O)cc(O)c1

InChI:

InChI=1/C22H18N4O6/c27-17-5-15(6-18(28)9-17)21(31)25-23-11-13-1-2-14(4-3-13)12-24-26-22(32)16-7-19(29)10-20(30)8-16/h1-12,27-30H,(H,25,31)(H,26,32)/b23-11-,24-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.78 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 434.408 g/mol	logS: -4.24362	SlogP: 2.0368	Reactive groups: 0

Topological Properties
Globularity: 0.109974	Sterimol/B1: 2.56208	Sterimol/B2: 3.78777	Sterimol/B3: 5.99868
Sterimol/B4: 6.41347	Sterimol/L: 20.5091

Surface and Volume Properties
Accessible surface: 704.332	Positive charged surface: 410.78	Negative charged surface: 293.552	Volume: 383.625
Hydrophobic surface: 338.493	Hydrophilic surface: 365.839

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs00726631
CHEMBRIDGE-ZINC02848943