MMsINC Database Search


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

MMsINC code: MMs03135335

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C(\C=C\c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C15H13NO/c1-12-4-6-13(7-5-12)8-9-15(17)14-3-2-10-16-11-14/h2-11H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1044 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.17929	SlogP: 3.28612	Reactive groups: 1

Topological Properties
Globularity: 0.00330079	Sterimol/B1: 2.1044	Sterimol/B2: 2.51235	Sterimol/B3: 2.82384
Sterimol/B4: 5.10031	Sterimol/L: 15.9208

Surface and Volume Properties
Accessible surface: 463.843	Positive charged surface: 266.739	Negative charged surface: 197.104	Volume: 232.5
Hydrophobic surface: 413.19	Hydrophilic surface: 50.653

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.