MMsINC Database Search


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

MMsINC code: MMs02507260

Type: Neutral
Formula: C₁₁H₁₆FN₃O₄

SMILES:

FC1CC(OC1CO)N1C=C(COC)C(=NC1=O)N

InChI:

InChI=1/C11H16FN3O4/c1-18-5-6-3-15(11(17)14-10(6)13)9-2-7(12)8(4-16)19-9/h3,7-9,16H,2,4-5H2,1H3,(H2,13,14,17)/t7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4579 kcal/mol

Physical Properties
Molecular Weight: 273.264 g/mol	logS: -1.15518	SlogP: 0.1748	Reactive groups: 0

Topological Properties
Globularity: 0.0906155	Sterimol/B1: 2.56546	Sterimol/B2: 3.63631	Sterimol/B3: 4.11558
Sterimol/B4: 7.1264	Sterimol/L: 13.9977

Surface and Volume Properties
Accessible surface: 480.682	Positive charged surface: 355.49	Negative charged surface: 125.192	Volume: 236
Hydrophobic surface: 269.826	Hydrophilic surface: 210.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.