MMsINC Database Search


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

MMsINC code: MMs01769090

Type: Neutral
Formula: C₁₁H₁₀FN₃O₂

SMILES:

Fc1ccc(cc1)CN1C(N)=CC(=O)NC1=O

InChI:

InChI=1/C11H10FN3O2/c12-8-3-1-7(2-4-8)6-15-9(13)5-10(16)14-11(15)17/h1-5H,6,13H2,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.768054 kcal/mol

Physical Properties
Molecular Weight: 235.218 g/mol	logS: -2.41606	SlogP: 0.944	Reactive groups: 0

Topological Properties
Globularity: 0.158047	Sterimol/B1: 2.90032	Sterimol/B2: 3.30995	Sterimol/B3: 3.81539
Sterimol/B4: 5.50332	Sterimol/L: 12.2301

Surface and Volume Properties
Accessible surface: 400.268	Positive charged surface: 217.2	Negative charged surface: 183.068	Volume: 201.25
Hydrophobic surface: 229.831	Hydrophilic surface: 170.437

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.