MMsINC Database Search


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

MMsINC code: MMs01936169

Type: Ionized
Formula: C₁₄H₁₄N₂O₆-2

SMILES:

O=C([O-])C1(Cc2cc([N+](=O)[O-])ccc2N(CC)C1C)C(=O)[O-]

InChI:

InChI=1/C14H16N2O6/c1-3-15-8(2)14(12(17)18,13(19)20)7-9-6-10(16(21)22)4-5-11(9)15/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1154 kcal/mol

Physical Properties
Molecular Weight: 306.274 g/mol	logS: -3.08443	SlogP: -1.14813	Reactive groups: 0

Topological Properties
Globularity: 0.183009	Sterimol/B1: 2.52167	Sterimol/B2: 4.04966	Sterimol/B3: 4.34201
Sterimol/B4: 8.0183	Sterimol/L: 12.4334

Surface and Volume Properties
Accessible surface: 469.752	Positive charged surface: 207.133	Negative charged surface: 262.618	Volume: 261.875
Hydrophobic surface: 221.282	Hydrophilic surface: 248.47

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs01936168
IBS-ZINC05269869