MMsINC Database Search


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

MMsINC code: MMs02083235

Type: Neutral
Formula: C₁₁H₁₃N₃O₅

SMILES:

OCCCNC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H13N3O5/c15-6-2-5-12-10(16)11(17)13-8-3-1-4-9(7-8)14(18)19/h1,3-4,7,15H,2,5-6H2,(H,12,16)(H,13,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9255 kcal/mol

Physical Properties
Molecular Weight: 267.241 g/mol	logS: -2.549	SlogP: 0.0319	Reactive groups: 0

Topological Properties
Globularity: 0.0154907	Sterimol/B1: 2.5038	Sterimol/B2: 2.55364	Sterimol/B3: 3.1386
Sterimol/B4: 6.00961	Sterimol/L: 18.2579

Surface and Volume Properties
Accessible surface: 495.659	Positive charged surface: 284.121	Negative charged surface: 211.537	Volume: 229.625
Hydrophobic surface: 262.513	Hydrophilic surface: 233.146

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.