MMsINC Database Search


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

MMsINC code: MMs00043543

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

o1cncc1-c1ccc(N)cc1

InChI:

InChI=1/C9H8N2O/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9765 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -2.31547	SlogP: 1.9238	Reactive groups: 0

Topological Properties
Globularity: 2.66194e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09943	Sterimol/B3: 2.43447
Sterimol/B4: 4.84353	Sterimol/L: 12.0393

Surface and Volume Properties
Accessible surface: 344.829	Positive charged surface: 238.148	Negative charged surface: 106.681	Volume: 157.625
Hydrophobic surface: 214.756	Hydrophilic surface: 130.073

Pharmacophoric Properties
Hydrogen bond donors: 1	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.