MMsINC Database Search


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

MMsINC code: MMs01879506

Type: Ionized
Formula: C₁₃H₁₅N₂O₃-

SMILES:

O=C(NC(C(=O)[O-])C)C1NCc2c(C1)cccc2

InChI:

InChI=1/C13H16N2O3/c1-8(13(17)18)15-12(16)11-6-9-4-2-3-5-10(9)7-14-11/h2-5,8,11,14H,6-7H2,1H3,(H,15,16)(H,17,18)/p-1/t8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2219 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -2.06532	SlogP: -0.77813	Reactive groups: 0

Topological Properties
Globularity: 0.0522147	Sterimol/B1: 3.35647	Sterimol/B2: 3.44016	Sterimol/B3: 3.55277
Sterimol/B4: 4.9587	Sterimol/L: 14.8857

Surface and Volume Properties
Accessible surface: 468.817	Positive charged surface: 276.51	Negative charged surface: 192.307	Volume: 234.375
Hydrophobic surface: 302.102	Hydrophilic surface: 166.715

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

MMs01879505
IBS-ZINC04085240