MMsINC Database Search


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

MMsINC code: MMs02635996

Type: Neutral
Formula: C₉H₉NO

SMILES:

O=C(\C=C\c1cccnc1)C

InChI:

InChI=1/C9H9NO/c1-8(11)4-5-9-3-2-6-10-7-9/h2-7H,1H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7849 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -0.94483	SlogP: 1.6838	Reactive groups: 1

Topological Properties
Globularity: 0.00943619	Sterimol/B1: 2.37444	Sterimol/B2: 2.37567	Sterimol/B3: 3.1532
Sterimol/B4: 4.00564	Sterimol/L: 12.2707

Surface and Volume Properties
Accessible surface: 347.422	Positive charged surface: 214.872	Negative charged surface: 132.55	Volume: 154.375
Hydrophobic surface: 292.693	Hydrophilic surface: 54.729

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.