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MMsINC code: MMs01916466

Type: Neutral
Formula: C₁₆H₁₅N₃O₅

SMILES:

O=C\1N(CC=C)C(=O)NC(=O)/C/1=C(\Nc1cc(ccc1)C(O)=O)/C

InChI:

InChI=1/C16H15N3O5/c1-3-7-19-14(21)12(13(20)18-16(19)24)9(2)17-11-6-4-5-10(8-11)15(22)23/h3-6,8,17H,1,7H2,2H3,(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)=35.1083 kcal/mol

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

Topological Properties
Globularity: 0.0951381	Sterimol/B1: 2.14807	Sterimol/B2: 2.74032	Sterimol/B3: 4.64591
Sterimol/B4: 8.75307	Sterimol/L: 15.059

Surface and Volume Properties
Accessible surface: 550.343	Positive charged surface: 320.763	Negative charged surface: 229.58	Volume: 293.25
Hydrophobic surface: 268.221	Hydrophilic surface: 282.122

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

MMs01916467
IBS-ZINC05033041