MMsINC Database Search


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

MMsINC code: MMs02381892

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

O=C(\C=C\c1ccncc1)c1ccccc1

InChI:

InChI=1/C14H11NO/c16-14(13-4-2-1-3-5-13)7-6-12-8-10-15-11-9-12/h1-11H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0605 kcal/mol

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

Topological Properties
Globularity: 4.46446e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10322	Sterimol/B3: 3.45168
Sterimol/B4: 5.0155	Sterimol/L: 14.6852

Surface and Volume Properties
Accessible surface: 441.206	Positive charged surface: 248.144	Negative charged surface: 193.063	Volume: 214.75
Hydrophobic surface: 389.946	Hydrophilic surface: 51.26

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.