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MMsINC code: MMs01917994

Type: Neutral
Formula: C₁₆H₁₅N₃O₅

SMILES:

O=C\1N(CC=C)C(=O)NC(=O)/C/1=C(/Nc1ccc(cc1)C(O)=O)\C

InChI:

InChI=1/C16H15N3O5/c1-3-8-19-14(21)12(13(20)18-16(19)24)9(2)17-11-6-4-10(5-7-11)15(22)23/h3-7,17H,1,8H2,2H3,(H,22,23)(H,18,20,24)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1544 kcal/mol

Physical Properties
Molecular Weight: 329.312 g/mol	logS: -3.06655	SlogP: 1.3351	Reactive groups: 0

Topological Properties
Globularity: 0.0755053	Sterimol/B1: 2.12108	Sterimol/B2: 2.77547	Sterimol/B3: 4.98503
Sterimol/B4: 5.9291	Sterimol/L: 16.9312

Surface and Volume Properties
Accessible surface: 552.52	Positive charged surface: 320.879	Negative charged surface: 231.641	Volume: 289.375
Hydrophobic surface: 268.817	Hydrophilic surface: 283.703

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01917995
IBS-ZINC05049179