MMsINC Database Search


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

MMsINC code: MMs02146169

Type: Neutral
Formula: C₁₂H₈FN₃O₂

SMILES:

Fc1ccc(cc1)CN1C=C(C#N)C(=O)NC1=O

InChI:

InChI=1/C12H8FN3O2/c13-10-3-1-8(2-4-10)6-16-7-9(5-14)11(17)15-12(16)18/h1-4,7H,6H2,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.05587 kcal/mol

Physical Properties
Molecular Weight: 245.213 g/mol	logS: -2.7569	SlogP: 1.55138	Reactive groups: 0

Topological Properties
Globularity: 0.144958	Sterimol/B1: 3.13745	Sterimol/B2: 3.4054	Sterimol/B3: 3.64955
Sterimol/B4: 5.9971	Sterimol/L: 12.2921

Surface and Volume Properties
Accessible surface: 423.179	Positive charged surface: 211.131	Negative charged surface: 212.048	Volume: 210.75
Hydrophobic surface: 227.398	Hydrophilic surface: 195.781

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.