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MMsINC code: MMs02533663

Type: Neutral
Formula: C₁₀H₁₂FN₅O₄

SMILES:

Fc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9158 kcal/mol

Physical Properties
Molecular Weight: 285.235 g/mol	logS: -1.8594	SlogP: -1.7454	Reactive groups: 1

Topological Properties
Globularity: 0.074459	Sterimol/B1: 2.39363	Sterimol/B2: 3.04311	Sterimol/B3: 3.99308
Sterimol/B4: 6.14803	Sterimol/L: 13.7029

Surface and Volume Properties
Accessible surface: 465.333	Positive charged surface: 325.902	Negative charged surface: 139.431	Volume: 227.875
Hydrophobic surface: 173.366	Hydrophilic surface: 291.967

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs02533664
NIH-ZINC04216238