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MMsINC code: MMs02604743

Type: Ionized
Formula: C₁₆H₁₈N₃O₄-

SMILES:

O=C([O-])c1cnc2c(cc(cc2)C(=O)[O-])c1NCCC[NH+](C)C

InChI:

InChI=1/C16H19N3O4/c1-19(2)7-3-6-17-14-11-8-10(15(20)21)4-5-13(11)18-9-12(14)16(22)23/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18)(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5974 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -2.30485	SlogP: -2.0917	Reactive groups: 0

Topological Properties
Globularity: 0.0327975	Sterimol/B1: 2.19477	Sterimol/B2: 4.418	Sterimol/B3: 6.29372
Sterimol/B4: 6.66914	Sterimol/L: 15.4214

Surface and Volume Properties
Accessible surface: 551.924	Positive charged surface: 361.013	Negative charged surface: 185.481	Volume: 295.875
Hydrophobic surface: 306.944	Hydrophilic surface: 244.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
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:

MMs02604742
OTAVA-ZINC05610176