MMsINC Database Search


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MMsINC code: MMs02351580

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

O=C(NC(C(C)c1c2c([nH]c1)cccc2)C(=O)[O-])C

InChI:

InChI=1/C14H16N2O3/c1-8(13(14(18)19)16-9(2)17)11-7-15-12-6-4-3-5-10(11)12/h3-8,13,15H,1-2H3,(H,16,17)(H,18,19)/p-1/t8-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4749 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -2.3478	SlogP: 0.526	Reactive groups: 0

Topological Properties
Globularity: 0.31334	Sterimol/B1: 2.32039	Sterimol/B2: 3.96999	Sterimol/B3: 4.28887
Sterimol/B4: 7.99691	Sterimol/L: 12.8298

Surface and Volume Properties
Accessible surface: 461.214	Positive charged surface: 261.129	Negative charged surface: 197.399	Volume: 247.5
Hydrophobic surface: 297.5	Hydrophilic surface: 163.714

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

MMs02351579
NCID-ZINC01728133