MMsINC Database Search


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

MMsINC code: MMs01729098

Type: Ionized
Formula: C₁₅H₁₇N₂O₃-

SMILES:

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

InChI:

InChI=1/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8363 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -2.86942	SlogP: 0.60107	Reactive groups: 0

Topological Properties
Globularity: 0.0816246	Sterimol/B1: 2.57859	Sterimol/B2: 3.26953	Sterimol/B3: 4.66986
Sterimol/B4: 5.64663	Sterimol/L: 14.7371

Surface and Volume Properties
Accessible surface: 508.214	Positive charged surface: 295.132	Negative charged surface: 208.952	Volume: 267.75
Hydrophobic surface: 329.053	Hydrophilic surface: 179.161

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:

MMs01729097
IBS-ZINC00056773