MMsINC Database Search


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

MMsINC code: MMs00556604

Type: Neutral
Formula: C₁₄H₈N₂O₅

SMILES:

O1C(=N\C(=C\c2occc2)\C1=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H8N2O5/c17-14-11(8-9-4-3-7-20-9)15-13(21-14)10-5-1-2-6-12(10)16(18)19/h1-8H/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.091 kcal/mol

Physical Properties
Molecular Weight: 284.227 g/mol	logS: -5.59881	SlogP: 2.5323	Reactive groups: 0

Topological Properties
Globularity: 0.0703495	Sterimol/B1: 2.30908	Sterimol/B2: 2.52321	Sterimol/B3: 4.68533
Sterimol/B4: 7.319	Sterimol/L: 14.0089

Surface and Volume Properties
Accessible surface: 493.459	Positive charged surface: 215.834	Negative charged surface: 277.625	Volume: 241.875
Hydrophobic surface: 353.786	Hydrophilic surface: 139.673

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.