MMsINC Database Search


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

MMsINC code: MMs02244756

Type: Neutral
Formula: C₁₀H₈N₆O₂

SMILES:

ON=Nc1cc(ncc1)-c1nccc(N=NO)c1

InChI:

InChI=1/C10H8N6O2/c17-15-13-7-1-3-11-9(5-7)10-6-8(14-16-18)2-4-12-10/h1-6H,(H,11,13,17)(H,12,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8957 kcal/mol

Physical Properties
Molecular Weight: 244.214 g/mol	logS: -0.81136	SlogP: 3.0894	Reactive groups: 0

Topological Properties
Globularity: 1.22044e-07	Sterimol/B1: 2.09711	Sterimol/B2: 2.09783	Sterimol/B3: 3.36107
Sterimol/B4: 5.96613	Sterimol/L: 17.1714

Surface and Volume Properties
Accessible surface: 459.848	Positive charged surface: 258.858	Negative charged surface: 200.99	Volume: 208.875
Hydrophobic surface: 301.504	Hydrophilic surface: 158.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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.