MMsINC Database Search


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

MMsINC code: MMs00974324

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1ccc(cc1)CNc1nc2c(ccc(O)c2)c(c1)C

InChI:

InChI=1/C17H15FN2O/c1-11-8-17(19-10-12-2-4-13(18)5-3-12)20-16-9-14(21)6-7-15(11)16/h2-9,21H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7128 kcal/mol

Physical Properties
Molecular Weight: 282.318 g/mol	logS: -4.25599	SlogP: 4.26642	Reactive groups: 0

Topological Properties
Globularity: 0.0488909	Sterimol/B1: 2.1525	Sterimol/B2: 3.5631	Sterimol/B3: 3.68521
Sterimol/B4: 7.53048	Sterimol/L: 16.5359

Surface and Volume Properties
Accessible surface: 524.562	Positive charged surface: 297.801	Negative charged surface: 221.45	Volume: 270.25
Hydrophobic surface: 422.129	Hydrophilic surface: 102.433

Pharmacophoric Properties
Hydrogen bond donors: 2	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.