MMsINC Database Search


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

MMsINC code: MMs01628750

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1ccccc1CNC(=O)C1=NN(C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H14FN3O2/c1-21-17(23)13-8-4-3-7-12(13)15(20-21)16(22)19-10-11-6-2-5-9-14(11)18/h2-9H,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9128 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -4.32091	SlogP: 2.1982	Reactive groups: 0

Topological Properties
Globularity: 0.0482628	Sterimol/B1: 2.10553	Sterimol/B2: 3.33593	Sterimol/B3: 3.99157
Sterimol/B4: 8.32157	Sterimol/L: 16.203

Surface and Volume Properties
Accessible surface: 543.002	Positive charged surface: 326.276	Negative charged surface: 216.725	Volume: 282.875
Hydrophobic surface: 450.855	Hydrophilic surface: 92.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.