MMsINC Database Search


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MMsINC code: MMs03536946

Type: Neutral
Formula: C₁₀H₁₂FN₃O₇

SMILES:

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

InChI:

InChI=1/C10H12FN3O7/c11-2-1-14(10(20)13-8(2)19)9-5(17)3(15)4(16)6(21-9)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)=59.0368 kcal/mol

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

Topological Properties
Globularity: 0.131791	Sterimol/B1: 2.4887	Sterimol/B2: 4.47862	Sterimol/B3: 4.76226
Sterimol/B4: 4.86229	Sterimol/L: 13.1186

Surface and Volume Properties
Accessible surface: 455.06	Positive charged surface: 265.804	Negative charged surface: 189.256	Volume: 228.125
Hydrophobic surface: 133.457	Hydrophilic surface: 321.603

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

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Ions/Tautomers related molecules: no related molecules available.