MMsINC Database Search


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

MMsINC code: MMs03026103

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)C=C

InChI:

InChI=1/C12H11NO/c1-3-13-11-7-5-4-6-10(11)9(2)8-12(13)14/h3-8H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3468 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.70258	SlogP: 2.58	Reactive groups: 1

Topological Properties
Globularity: 0.0189703	Sterimol/B1: 2.34637	Sterimol/B2: 2.40151	Sterimol/B3: 2.74375
Sterimol/B4: 7.35092	Sterimol/L: 10.8112

Surface and Volume Properties
Accessible surface: 377.525	Positive charged surface: 198.731	Negative charged surface: 178.793	Volume: 188
Hydrophobic surface: 311.34	Hydrophilic surface: 66.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.