MMsINC Database Search


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MMsINC code: MMs00138811

Type: Ionized
Formula: C₁₆H₁₅N₂O₃-

SMILES:

O=C(Nc1ncccc1)CC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H16N2O3/c19-15(18-14-8-4-5-9-17-14)10-13(11-16(20)21)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,20,21)(H,17,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3882 kcal/mol

Physical Properties
Molecular Weight: 283.307 g/mol	logS: -2.36415	SlogP: 1.334	Reactive groups: 0

Topological Properties
Globularity: 0.0717433	Sterimol/B1: 2.72598	Sterimol/B2: 3.07739	Sterimol/B3: 4.78175
Sterimol/B4: 6.28235	Sterimol/L: 16.4931

Surface and Volume Properties
Accessible surface: 531.349	Positive charged surface: 298.654	Negative charged surface: 232.696	Volume: 275
Hydrophobic surface: 386.279	Hydrophilic surface: 145.07

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

MMs00138810
ASINEX-ZINC00543666