MMsINC Database Search


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MMsINC code: MMs02468080

Type: Neutral
Formula: C₁₃H₁₈FN₃O₆

SMILES:

FCC1OC(N2C=C(N3CCOCC3)C(=O)NC2=O)C(O)C1O

InChI:

InChI=1/C13H18FN3O6/c14-5-8-9(18)10(19)12(23-8)17-6-7(11(20)15-13(17)21)16-1-3-22-4-2-16/h6,8-10,12,18-19H,1-5H2,(H,15,20,21)/t8-,9+,10+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.624 kcal/mol

Physical Properties
Molecular Weight: 331.3 g/mol	logS: -0.6528	SlogP: -1.872	Reactive groups: 1

Topological Properties
Globularity: 0.143169	Sterimol/B1: 3.03532	Sterimol/B2: 4.33732	Sterimol/B3: 4.98695
Sterimol/B4: 5.43403	Sterimol/L: 12.3811

Surface and Volume Properties
Accessible surface: 520.169	Positive charged surface: 388.926	Negative charged surface: 131.243	Volume: 273.625
Hydrophobic surface: 280.075	Hydrophilic surface: 240.094

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.