MMsINC Database Search


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

MMsINC code: MMs02916695

Type: Ionized
Formula: C₁₁H₁₀N₃O₆-

SMILES:

O=C(NCC(=O)NCC(=O)[O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H11N3O6/c15-9(12-6-10(16)17)5-13-11(18)7-2-1-3-8(4-7)14(19)20/h1-4H,5-6H2,(H,12,15)(H,13,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3791 kcal/mol

Physical Properties
Molecular Weight: 280.216 g/mol	logS: -2.7501	SlogP: -1.8093	Reactive groups: 0

Topological Properties
Globularity: 0.012975	Sterimol/B1: 2.39866	Sterimol/B2: 2.56496	Sterimol/B3: 3.07845
Sterimol/B4: 5.90011	Sterimol/L: 17.9225

Surface and Volume Properties
Accessible surface: 492.812	Positive charged surface: 229.488	Negative charged surface: 263.325	Volume: 229.125
Hydrophobic surface: 218.289	Hydrophilic surface: 274.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02916694
PUBCHEM-ZINC02751375