MMsINC Database Search


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

MMsINC code: MMs00014559

Type: Neutral
Formula: C₉H₉NO

SMILES:

O=C=NCc1ccccc1C

InChI:

InChI=1/C9H9NO/c1-8-4-2-3-5-9(8)6-10-7-11/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6743 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.73315	SlogP: 2.09722	Reactive groups: 1

Topological Properties
Globularity: 0.104171	Sterimol/B1: 2.17313	Sterimol/B2: 2.71422	Sterimol/B3: 3.00832
Sterimol/B4: 6.49427	Sterimol/L: 10.987

Surface and Volume Properties
Accessible surface: 344.891	Positive charged surface: 198.12	Negative charged surface: 146.771	Volume: 153.75
Hydrophobic surface: 242.904	Hydrophilic surface: 101.987

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.