MMsINC Database Search


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MMsINC code: MMs02583198

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

OC(=O)c1ccc(Nc2cc(nc3c2cc(cc3)C(O)=O)C)cc1

InChI:

InChI=1/C18H14N2O4/c1-10-8-16(20-13-5-2-11(3-6-13)17(21)22)14-9-12(18(23)24)4-7-15(14)19-10/h2-9H,1H3,(H,19,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0787 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -3.84593	SlogP: 3.68322	Reactive groups: 0

Topological Properties
Globularity: 0.0305889	Sterimol/B1: 2.19629	Sterimol/B2: 2.57108	Sterimol/B3: 3.38692
Sterimol/B4: 8.9434	Sterimol/L: 16.6422

Surface and Volume Properties
Accessible surface: 551.664	Positive charged surface: 309.892	Negative charged surface: 236.673	Volume: 293.125
Hydrophobic surface: 331.191	Hydrophilic surface: 220.473

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02583199
OTAVA-ZINC04226497