MMsINC Database Search


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

MMsINC code: MMs02341693

Type: Neutral
Formula: C₁₉H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1-c1nn(c2c1cccc2)-c1ccccc1

InChI:

InChI=1/C19H13N3O2/c23-22(24)18-13-7-5-11-16(18)19-15-10-4-6-12-17(15)21(20-19)14-8-2-1-3-9-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.433 kcal/mol

Physical Properties
Molecular Weight: 315.332 g/mol	logS: -6.57088	SlogP: 4.6007	Reactive groups: 0

Topological Properties
Globularity: 0.0910074	Sterimol/B1: 2.91775	Sterimol/B2: 3.17579	Sterimol/B3: 4.61037
Sterimol/B4: 7.88663	Sterimol/L: 15.1587

Surface and Volume Properties
Accessible surface: 543.359	Positive charged surface: 251.374	Negative charged surface: 288.644	Volume: 295.125
Hydrophobic surface: 470.38	Hydrophilic surface: 72.979

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.