MMsINC Database Search


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MMsINC code: MMs00745564

Type: Neutral
Formula: C₂₀H₁₈N₄O₄

SMILES:

O(c1ccc(cc1)C(NO)=N)c1ccc(Oc2ccc(cc2)C(NO)=N)cc1

InChI:

InChI=1/C20H18N4O4/c21-19(23-25)13-1-5-15(6-2-13)27-17-9-11-18(12-10-17)28-16-7-3-14(4-8-16)20(22)24-26/h1-12,25-26H,(H2,21,23)(H2,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.651 kcal/mol

Physical Properties
Molecular Weight: 378.388 g/mol	logS: -5.46284	SlogP: 3.87954	Reactive groups: 0

Topological Properties
Globularity: 0.0749566	Sterimol/B1: 2.4105	Sterimol/B2: 5.27271	Sterimol/B3: 5.5069
Sterimol/B4: 6.69126	Sterimol/L: 17.1054

Surface and Volume Properties
Accessible surface: 652.018	Positive charged surface: 368.968	Negative charged surface: 283.051	Volume: 347.875
Hydrophobic surface: 386.912	Hydrophilic surface: 265.106

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.