MMsINC Database Search


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

MMsINC code: MMs02351418

Type: Neutral
Formula: C₁₉H₁₃NO

SMILES:

O=C(Nc1c2c3c(C=Cc3ccc2)cc1)c1ccccc1

InChI:

InChI=1/C19H13NO/c21-19(15-5-2-1-3-6-15)20-17-12-11-14-10-9-13-7-4-8-16(17)18(13)14/h1-12H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.384 kcal/mol

Physical Properties
Molecular Weight: 271.319 g/mol	logS: -5.83453	SlogP: 4.5759	Reactive groups: 0

Topological Properties
Globularity: 0.0147761	Sterimol/B1: 2.59494	Sterimol/B2: 2.61234	Sterimol/B3: 4.65916
Sterimol/B4: 5.31713	Sterimol/L: 15.9562

Surface and Volume Properties
Accessible surface: 498.661	Positive charged surface: 257.937	Negative charged surface: 230.188	Volume: 269.25
Hydrophobic surface: 466.005	Hydrophilic surface: 32.656

Pharmacophoric Properties
Hydrogen bond donors: 1	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.