MMsINC Database Search


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

MMsINC code: MMs01677416

Type: Neutral
Formula: C₁₇H₁₄FN₃O

SMILES:

Fc1ccc(cc1NC(=O)c1n(cnc1)-c1ccccc1)C

InChI:

InChI=1/C17H14FN3O/c1-12-7-8-14(18)15(9-12)20-17(22)16-10-19-11-21(16)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8297 kcal/mol

Physical Properties
Molecular Weight: 295.317 g/mol	logS: -4.59878	SlogP: 3.57212	Reactive groups: 0

Topological Properties
Globularity: 0.0616154	Sterimol/B1: 2.54399	Sterimol/B2: 2.62035	Sterimol/B3: 4.35421
Sterimol/B4: 7.9339	Sterimol/L: 13.406

Surface and Volume Properties
Accessible surface: 526.937	Positive charged surface: 314.895	Negative charged surface: 212.041	Volume: 277.75
Hydrophobic surface: 482.516	Hydrophilic surface: 44.421

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.