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MMsINC code: MMs00058785

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

O=C(NC(CCc1c2c([nH]c1)cccc2)C(=O)[O-])C

InChI:

InChI=1/C14H16N2O3/c1-9(17)16-13(14(18)19)7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1104 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -2.3478	SlogP: 0.35507	Reactive groups: 0

Topological Properties
Globularity: 0.102972	Sterimol/B1: 2.86723	Sterimol/B2: 2.88892	Sterimol/B3: 4.90161
Sterimol/B4: 6.4689	Sterimol/L: 14.5455

Surface and Volume Properties
Accessible surface: 492.55	Positive charged surface: 268.594	Negative charged surface: 219.747	Volume: 251
Hydrophobic surface: 321.624	Hydrophilic surface: 170.926

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

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:

MMs00058784
APOLLO-ZINC04293665