MMsINC Database Search


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

MMsINC code: MMs02082472

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

OCCCNC(=O)C(=O)Nc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C13H17N3O4/c1-9(18)15-10-4-2-5-11(8-10)16-13(20)12(19)14-6-3-7-17/h2,4-5,8,17H,3,6-7H2,1H3,(H,14,19)(H,15,18)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5247 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -1.96822	SlogP: 0.0821	Reactive groups: 0

Topological Properties
Globularity: 0.0166575	Sterimol/B1: 2.13767	Sterimol/B2: 2.59862	Sterimol/B3: 3.03416
Sterimol/B4: 7.32164	Sterimol/L: 19.0206

Surface and Volume Properties
Accessible surface: 542.548	Positive charged surface: 363.798	Negative charged surface: 178.751	Volume: 260.25
Hydrophobic surface: 338.495	Hydrophilic surface: 204.053

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules: no related molecules available.