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MMsINC code: MMs03123931

Type: Ionized
Formula: C₁₆H₁₄N₃O₄-

SMILES:

O=C/1N(CC)C(=O)N\C\1=C/c1c2c(n(c1)CC(=O)[O-])cccc2

InChI:

InChI=1/C16H15N3O4/c1-2-19-15(22)12(17-16(19)23)7-10-8-18(9-14(20)21)13-6-4-3-5-11(10)13/h3-8H,2,9H2,1H3,(H,17,23)(H,20,21)/p-1/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4341 kcal/mol

Physical Properties
Molecular Weight: 312.305 g/mol	logS: -3.14117	SlogP: 0.5702	Reactive groups: 0

Topological Properties
Globularity: 0.0590644	Sterimol/B1: 3.28278	Sterimol/B2: 4.05233	Sterimol/B3: 4.83866
Sterimol/B4: 6.14511	Sterimol/L: 14.8197

Surface and Volume Properties
Accessible surface: 542.221	Positive charged surface: 290.647	Negative charged surface: 245.895	Volume: 282.5
Hydrophobic surface: 325.143	Hydrophilic surface: 217.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03123930
PUBCHEM-ZINC04472477