MMsINC Database Search


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

MMsINC code: MMs02767490

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

Oc1nc2c(cc(cc2)C)c(c1)-c1ccccc1

InChI:

InChI=1/C16H13NO/c1-11-7-8-15-14(9-11)13(10-16(18)17-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.636 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.82303	SlogP: 3.91582	Reactive groups: 0

Topological Properties
Globularity: 0.0684495	Sterimol/B1: 2.00743	Sterimol/B2: 2.59489	Sterimol/B3: 3.43667
Sterimol/B4: 9.23795	Sterimol/L: 12.177

Surface and Volume Properties
Accessible surface: 456.029	Positive charged surface: 254.516	Negative charged surface: 193.569	Volume: 238
Hydrophobic surface: 368.91	Hydrophilic surface: 87.119

Pharmacophoric Properties
Hydrogen bond donors: 1	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.