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MMsINC code: MMs01916467

Type: Ionized
Formula: C₁₆H₁₄N₃O₅-

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)/p-1/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4375 kcal/mol

Physical Properties
Molecular Weight: 328.304 g/mol	logS: -3.327	SlogP: 0.0004	Reactive groups: 0

Topological Properties
Globularity: 0.0704985	Sterimol/B1: 2.50442	Sterimol/B2: 3.2591	Sterimol/B3: 4.03357
Sterimol/B4: 8.09019	Sterimol/L: 15.132

Surface and Volume Properties
Accessible surface: 552.652	Positive charged surface: 285.594	Negative charged surface: 267.059	Volume: 293
Hydrophobic surface: 278.48	Hydrophilic surface: 274.172

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01916466
IBS-ZINC05033041