MMsINC Database Search


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

MMsINC code: MMs01595085

Type: Neutral
Formula: C₁₃H₁₇N₃O₆

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1

InChI:

InChI=1/C13H17N3O6/c1-3-5-14(6-4-2)12-10(15(19)20)7-9(13(17)18)8-11(12)16(21)22/h7-8H,3-6H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.401 kcal/mol

Physical Properties
Molecular Weight: 311.294 g/mol	logS: -3.92011	SlogP: 2.8276	Reactive groups: 0

Topological Properties
Globularity: 0.273878	Sterimol/B1: 2.34959	Sterimol/B2: 4.91925	Sterimol/B3: 5.75481
Sterimol/B4: 8.40965	Sterimol/L: 13.7908

Surface and Volume Properties
Accessible surface: 506.345	Positive charged surface: 271.793	Negative charged surface: 234.552	Volume: 267.75
Hydrophobic surface: 246.153	Hydrophilic surface: 260.192

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

MMs01595086
ENAMINE-ZINC05174137