MMsINC Database Search


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

MMsINC code: MMs00533418

Type: Neutral
Formula: C₁₄H₁₆FN₃O₄

SMILES:

Fc1cc(N2C(=O)C(NNC(=O)CCCO)CC2=O)ccc1

InChI:

InChI=1/C14H16FN3O4/c15-9-3-1-4-10(7-9)18-13(21)8-11(14(18)22)16-17-12(20)5-2-6-19/h1,3-4,7,11,16,19H,2,5-6,8H2,(H,17,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8623 kcal/mol

Physical Properties
Molecular Weight: 309.297 g/mol	logS: -1.94504	SlogP: -0.1491	Reactive groups: 0

Topological Properties
Globularity: 0.0761563	Sterimol/B1: 2.98644	Sterimol/B2: 3.97742	Sterimol/B3: 4.96391
Sterimol/B4: 6.5136	Sterimol/L: 15.5869

Surface and Volume Properties
Accessible surface: 540.72	Positive charged surface: 316.463	Negative charged surface: 224.258	Volume: 270.625
Hydrophobic surface: 357.992	Hydrophilic surface: 182.728

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.