MMsINC Database Search


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

MMsINC code: MMs00176909

Type: Neutral
Formula: C₁₄H₁₁FN₂O₃

SMILES:

Fc1ccc(cc1)C1N(CC#N)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C14H11FN2O3/c1-8(18)11-12(9-2-4-10(15)5-3-9)17(7-6-16)14(20)13(11)19/h2-5,11-12H,7H2,1H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2724 kcal/mol

Physical Properties
Molecular Weight: 274.251 g/mol	logS: -2.67275	SlogP: 1.10238	Reactive groups: 0

Topological Properties
Globularity: 0.206696	Sterimol/B1: 3.07767	Sterimol/B2: 3.42568	Sterimol/B3: 3.75301
Sterimol/B4: 6.72489	Sterimol/L: 11.6891

Surface and Volume Properties
Accessible surface: 453.22	Positive charged surface: 223.441	Negative charged surface: 229.779	Volume: 240.375
Hydrophobic surface: 279.688	Hydrophilic surface: 173.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00176912 ASINEX-ZINC00813547	MMs00176910 ASINEX-ZINC00813547	MMs00176913 ASINEX-ZINC00813547
MMs00176911 ASINEX-ZINC00813547