MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01728589

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O=C(NC(C(=O)[O-])C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1187 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.46588	SlogP: -0.03503	Reactive groups: 0

Topological Properties
Globularity: 0.0745229	Sterimol/B1: 2.99105	Sterimol/B2: 3.27767	Sterimol/B3: 3.84084
Sterimol/B4: 5.52012	Sterimol/L: 14.1793

Surface and Volume Properties
Accessible surface: 459.79	Positive charged surface: 254.725	Negative charged surface: 200.863	Volume: 231.25
Hydrophobic surface: 284.214	Hydrophilic surface: 175.576

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:

MMs01728588
IBS-ZINC00039114