MMsINC Database Search


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

MMsINC code: MMs02082414

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)NCCC(C)C

InChI:

InChI=1/C13H17N3O4/c1-9(2)7-8-14-12(17)13(18)15-10-3-5-11(6-4-10)16(19)20/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6278 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -4.10919	SlogP: 1.6956	Reactive groups: 0

Topological Properties
Globularity: 0.0203432	Sterimol/B1: 2.6156	Sterimol/B2: 3.04107	Sterimol/B3: 3.16423
Sterimol/B4: 5.1721	Sterimol/L: 18.6949

Surface and Volume Properties
Accessible surface: 531.073	Positive charged surface: 300.062	Negative charged surface: 231.011	Volume: 260.125
Hydrophobic surface: 309.115	Hydrophilic surface: 221.958

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