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MMsINC code: MMs02180742

Type: Ionized
Formula: C₁₅H₁₅N₂O₃-

SMILES:

O=C1N2C(C3Nc4c(C3CC2C(=O)[O-])cccc4)CC1

InChI:

InChI=1/C15H16N2O3/c18-13-6-5-11-14-9(7-12(15(19)20)17(11)13)8-3-1-2-4-10(8)16-14/h1-4,9,11-12,14,16H,5-7H2,(H,19,20)/p-1/t9-,11-,12+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1792 kcal/mol

Physical Properties
Molecular Weight: 271.296 g/mol	logS: -2.14578	SlogP: 0.0775	Reactive groups: 0

Topological Properties
Globularity: 0.141305	Sterimol/B1: 2.58116	Sterimol/B2: 4.818	Sterimol/B3: 4.84894
Sterimol/B4: 5.04402	Sterimol/L: 12.8309

Surface and Volume Properties
Accessible surface: 458.27	Positive charged surface: 268.967	Negative charged surface: 189.303	Volume: 249
Hydrophobic surface: 315.03	Hydrophilic surface: 143.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs02180741
MDPI-ZINC03847261