MMsINC Database Search


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

MMsINC code: MMs01206894

Type: Neutral
Formula: C₁₇H₁₄FN₃

SMILES:

Fc1ccc(cc1)-c1nc(NC2CC2)c2c(n1)cccc2

InChI:

InChI=1/C17H14FN3/c18-12-7-5-11(6-8-12)16-20-15-4-2-1-3-14(15)17(21-16)19-13-9-10-13/h1-8,13H,9-10H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2422 kcal/mol

Physical Properties
Molecular Weight: 279.318 g/mol	logS: -5.77516	SlogP: 4.0102	Reactive groups: 0

Topological Properties
Globularity: 0.0230399	Sterimol/B1: 2.70811	Sterimol/B2: 2.93973	Sterimol/B3: 3.49693
Sterimol/B4: 8.83686	Sterimol/L: 13.6649

Surface and Volume Properties
Accessible surface: 521.415	Positive charged surface: 275.001	Negative charged surface: 235.343	Volume: 268.125
Hydrophobic surface: 436.698	Hydrophilic surface: 84.717

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.