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MMsINC code: MMs02484561

Type: Neutral
Formula: C₉H₁₁FIN₃O₄

SMILES:

IC1=CN(C2OC(CO)C(O)C2F)C(=O)N=C1N

InChI:

InChI=1/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5-,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6448 kcal/mol

Physical Properties
Molecular Weight: 371.106 g/mol	logS: -2.47246	SlogP: 0.0006	Reactive groups: 0

Topological Properties
Globularity: 0.0909751	Sterimol/B1: 3.0563	Sterimol/B2: 3.74041	Sterimol/B3: 4.77413
Sterimol/B4: 5.13812	Sterimol/L: 11.8766

Surface and Volume Properties
Accessible surface: 448.504	Positive charged surface: 241.746	Negative charged surface: 206.758	Volume: 227
Hydrophobic surface: 203.887	Hydrophilic surface: 244.617

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