MMsINC Database Search


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

MMsINC code: MMs00274607

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O\N=C(/N)\c1ccccc1C

InChI:

InChI=1/C8H10N2O/c1-6-4-2-3-5-7(6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6912 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.92614	SlogP: 1.08952	Reactive groups: 0

Topological Properties
Globularity: 0.193631	Sterimol/B1: 2.10992	Sterimol/B2: 2.64683	Sterimol/B3: 3.50808
Sterimol/B4: 6.13073	Sterimol/L: 9.78767

Surface and Volume Properties
Accessible surface: 341.644	Positive charged surface: 211.135	Negative charged surface: 130.509	Volume: 151.125
Hydrophobic surface: 212.25	Hydrophilic surface: 129.394

Pharmacophoric Properties
Hydrogen bond donors: 2	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.