MMsINC Database Search


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

MMsINC code: MMs01878855

Type: Neutral
Formula: C₁₀H₁₂FN₃O₇

SMILES:

FC1=CN(C2OC(C(O)C(=O)N)C(O)C2O)C(=O)NC1=O

InChI:

InChI=1/C10H12FN3O7/c11-2-1-14(10(20)13-8(2)19)9-4(16)3(15)6(21-9)5(17)7(12)18/h1,3-6,9,15-17H,(H2,12,18)(H,13,19,20)/t3-,4+,5-,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.356 kcal/mol

Physical Properties
Molecular Weight: 305.218 g/mol	logS: -0.53945	SlogP: -3.2491	Reactive groups: 0

Topological Properties
Globularity: 0.117923	Sterimol/B1: 3.22038	Sterimol/B2: 3.65182	Sterimol/B3: 3.90915
Sterimol/B4: 6.35143	Sterimol/L: 11.7383

Surface and Volume Properties
Accessible surface: 444.21	Positive charged surface: 259.675	Negative charged surface: 184.535	Volume: 228.375
Hydrophobic surface: 121.573	Hydrophilic surface: 322.637

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.