MMsINC Database Search


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

MMsINC code: MMs03486651

Type: Neutral
Formula: C₁₃H₁₃N₃O₅

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=C(\C(=O)NCCOC)/C#N

InChI:

InChI=1/C13H13N3O5/c1-21-5-4-15-13(18)10(8-14)6-9-2-3-12(17)11(7-9)16(19)20/h2-3,6-7,17H,4-5H2,1H3,(H,15,18)/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8768 kcal/mol

Physical Properties
Molecular Weight: 291.263 g/mol	logS: -2.99471	SlogP: 0.969984	Reactive groups: 0

Topological Properties
Globularity: 0.0579082	Sterimol/B1: 2.72101	Sterimol/B2: 4.14105	Sterimol/B3: 4.7759
Sterimol/B4: 5.85863	Sterimol/L: 15.0103

Surface and Volume Properties
Accessible surface: 519.548	Positive charged surface: 319.262	Negative charged surface: 200.286	Volume: 254.75
Hydrophobic surface: 304.632	Hydrophilic surface: 214.916

Pharmacophoric Properties
Hydrogen bond donors: 2	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.