MMsINC Database Search


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

MMsINC code: MMs02237847

Type: Ionized
Formula: C₉H₅N₂O₄-

SMILES:

O=C([O-])C(C#N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H6N2O4/c10-5-8(9(12)13)6-1-3-7(4-2-6)11(14)15/h1-4,8H,(H,12,13)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6794 kcal/mol

Physical Properties
Molecular Weight: 205.149 g/mol	logS: -2.71836	SlogP: -0.048116	Reactive groups: 0

Topological Properties
Globularity: 0.114171	Sterimol/B1: 2.47945	Sterimol/B2: 3.85706	Sterimol/B3: 4.00034
Sterimol/B4: 5.01838	Sterimol/L: 11.2556

Surface and Volume Properties
Accessible surface: 376.314	Positive charged surface: 125.433	Negative charged surface: 250.881	Volume: 169.5
Hydrophobic surface: 142.259	Hydrophilic surface: 234.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02237846
NCID-ZINC01580197