MMsINC Database Search


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

MMsINC code: MMs02665174

Type: Neutral
Formula: C₈H₈N₂O

SMILES:

Oc1cc2ncn(c2cc1)C

InChI:

InChI=1/C8H8N2O/c1-10-5-9-7-4-6(11)2-3-8(7)10/h2-5,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.246 kcal/mol

Physical Properties
Molecular Weight: 148.165 g/mol	logS: -1.33664	SlogP: 1.6381	Reactive groups: 0

Topological Properties
Globularity: 0.0206866	Sterimol/B1: 2.28793	Sterimol/B2: 2.52243	Sterimol/B3: 2.95464
Sterimol/B4: 4.67532	Sterimol/L: 10.721

Surface and Volume Properties
Accessible surface: 329.055	Positive charged surface: 231.326	Negative charged surface: 97.7292	Volume: 142.5
Hydrophobic surface: 249.412	Hydrophilic surface: 79.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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.