MMsINC Database Search


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MMsINC code: MMs02463586

Type: Neutral
Formula: C₉H₁₆FN₃O₄

SMILES:

FCCN(N=O)C(=O)NC1C(O)CCCC1O

InChI:

InChI=1/C9H16FN3O4/c10-4-5-13(12-17)9(16)11-8-6(14)2-1-3-7(8)15/h6-8,14-15H,1-5H2,(H,11,16)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9135 kcal/mol

Physical Properties
Molecular Weight: 249.242 g/mol	logS: -0.71044	SlogP: -0.0768	Reactive groups: 1

Topological Properties
Globularity: 0.103779	Sterimol/B1: 3.34205	Sterimol/B2: 3.67899	Sterimol/B3: 3.95999
Sterimol/B4: 4.07579	Sterimol/L: 13.4669

Surface and Volume Properties
Accessible surface: 439.51	Positive charged surface: 293.53	Negative charged surface: 145.98	Volume: 213.125
Hydrophobic surface: 297.931	Hydrophilic surface: 141.579

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.