MMsINC Database Search


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

MMsINC code: MMs03923645

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

O=C(\C=C/c1ccccc1)c1cccnc1

InChI:

InChI=1/C14H11NO/c16-14(13-7-4-10-15-11-13)9-8-12-5-2-1-3-6-12/h1-11H/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5596 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -2.70537	SlogP: 2.9777	Reactive groups: 1

Topological Properties
Globularity: 0.0454139	Sterimol/B1: 2.43854	Sterimol/B2: 2.84146	Sterimol/B3: 2.91173
Sterimol/B4: 5.78229	Sterimol/L: 13.8665

Surface and Volume Properties
Accessible surface: 422.065	Positive charged surface: 258.575	Negative charged surface: 163.491	Volume: 213.625
Hydrophobic surface: 393.629	Hydrophilic surface: 28.436

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.