MMsINC Database Search


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

MMsINC code: MMs00791342

Type: Neutral
Formula: C₁₃H₁₇N₃O₅

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(N2CCN(CC2)CCO)cc1

InChI:

InChI=1/C13H17N3O5/c17-8-7-14-3-5-15(6-4-14)11-2-1-10(13(18)19)9-12(11)16(20)21/h1-2,9,17H,3-8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.417 kcal/mol

Physical Properties
Molecular Weight: 295.295 g/mol	logS: -1.91611	SlogP: 0.4073	Reactive groups: 0

Topological Properties
Globularity: 0.0773462	Sterimol/B1: 2.54627	Sterimol/B2: 3.61946	Sterimol/B3: 3.70694
Sterimol/B4: 6.70698	Sterimol/L: 15.6679

Surface and Volume Properties
Accessible surface: 500.745	Positive charged surface: 336.105	Negative charged surface: 164.64	Volume: 262
Hydrophobic surface: 278.099	Hydrophilic surface: 222.646

Pharmacophoric Properties
Hydrogen bond donors: 3	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.