MMsINC Database Search


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

MMsINC code: MMs00021719

Type: Neutral
Formula: C₈H₉NO

SMILES:

O=C(Cc1ccncc1)C

InChI:

InChI=1/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3205 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -0.50048	SlogP: 1.21307	Reactive groups: 1

Topological Properties
Globularity: 0.0927434	Sterimol/B1: 2.98009	Sterimol/B2: 3.17285	Sterimol/B3: 3.62254
Sterimol/B4: 3.62314	Sterimol/L: 10.2881

Surface and Volume Properties
Accessible surface: 331.352	Positive charged surface: 237.518	Negative charged surface: 93.8337	Volume: 141.375
Hydrophobic surface: 281.099	Hydrophilic surface: 50.253

Pharmacophoric Properties
Hydrogen bond donors: 0	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.