MMsINC Database Search


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MMsINC code: MMs00883585

Type: Neutral
Formula: C₁₃H₁₁FN₂O₂

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)NCC=C

InChI:

InChI=1/C13H11FN2O2/c1-2-7-15-13(17)11-8-12(18-16-11)9-3-5-10(14)6-4-9/h2-6,8H,1,7H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6061 kcal/mol

Physical Properties
Molecular Weight: 246.241 g/mol	logS: -3.51667	SlogP: 2.3965	Reactive groups: 0

Topological Properties
Globularity: 0.010762	Sterimol/B1: 2.25468	Sterimol/B2: 3.22587	Sterimol/B3: 3.33886
Sterimol/B4: 4.14088	Sterimol/L: 17.281

Surface and Volume Properties
Accessible surface: 479.981	Positive charged surface: 242.476	Negative charged surface: 237.505	Volume: 225.375
Hydrophobic surface: 335.49	Hydrophilic surface: 144.491

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

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Ions/Tautomers related molecules: no related molecules available.