MMsINC Database Search


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

MMsINC code: MMs02476010

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

[O-][n+]1ccccc1\C=C\c1[n+]([O-])cccc1

InChI:

InChI=1/C12H10N2O2/c15-13-9-3-1-5-11(13)7-8-12-6-2-4-10-14(12)16/h1-10H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0978 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.0883	SlogP: 1.1238	Reactive groups: 0

Topological Properties
Globularity: 0.000715998	Sterimol/B1: 2.12442	Sterimol/B2: 2.30035	Sterimol/B3: 3.07916
Sterimol/B4: 5.70774	Sterimol/L: 14.2434

Surface and Volume Properties
Accessible surface: 419.416	Positive charged surface: 171.533	Negative charged surface: 247.883	Volume: 204.625
Hydrophobic surface: 346.214	Hydrophilic surface: 73.202

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.