MMsINC Database Search


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MMsINC code: MMs00122657

Type: Tautomer
Formula: C₁₈H₁₆N₂O₄

SMILES:

OC1=C(C(=O)C)C(N(Cc2cccnc2)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C18H16N2O4/c1-11(21)15-16(13-4-6-14(22)7-5-13)20(18(24)17(15)23)10-12-3-2-8-19-9-12/h2-9,16,22-23H,10H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7541 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -2.24987	SlogP: 2.6337	Reactive groups: 1

Topological Properties
Globularity: 0.272748	Sterimol/B1: 2.14167	Sterimol/B2: 4.22484	Sterimol/B3: 6.20721
Sterimol/B4: 6.44969	Sterimol/L: 14.2247

Surface and Volume Properties
Accessible surface: 530.106	Positive charged surface: 332.194	Negative charged surface: 197.912	Volume: 298.25
Hydrophobic surface: 348.013	Hydrophilic surface: 182.093

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs00122656
ASINEX-ZINC00351083