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MMsINC code: MMs01797603

Type: Ionized
Formula: C₁₆H₁₈N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C16H19N3O4/c1-9(2)13(14(20)18-10(3)16(22)23)19-8-17-12-7-5-4-6-11(12)15(19)21/h4-10,13H,1-3H3,(H,18,20)(H,22,23)/p-1/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1909 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -3.46856	SlogP: 0.0814	Reactive groups: 0

Topological Properties
Globularity: 0.123515	Sterimol/B1: 3.20688	Sterimol/B2: 3.57982	Sterimol/B3: 3.79419
Sterimol/B4: 7.8736	Sterimol/L: 15.4892

Surface and Volume Properties
Accessible surface: 542.707	Positive charged surface: 300.05	Negative charged surface: 242.657	Volume: 297.875
Hydrophobic surface: 335.641	Hydrophilic surface: 207.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01797602
IBS-ZINC02160783