MMsINC Database Search


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

MMsINC code: MMs00069910

Type: Neutral
Formula: C₁₆H₁₃FN₂O

SMILES:

Fc1ccc(NCc2c3c(nccc3)c(O)cc2)cc1

InChI:

InChI=1/C16H13FN2O/c17-12-4-6-13(7-5-12)19-10-11-3-8-15(20)16-14(11)2-1-9-18-16/h1-9,19-20H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6288 kcal/mol

Physical Properties
Molecular Weight: 268.291 g/mol	logS: -3.47081	SlogP: 3.958	Reactive groups: 0

Topological Properties
Globularity: 0.0914648	Sterimol/B1: 2.48828	Sterimol/B2: 3.03846	Sterimol/B3: 4.25442
Sterimol/B4: 7.34846	Sterimol/L: 14.9742

Surface and Volume Properties
Accessible surface: 492.437	Positive charged surface: 286.865	Negative charged surface: 201.421	Volume: 253.375
Hydrophobic surface: 407.011	Hydrophilic surface: 85.426

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.