MMsINC Database Search


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MMsINC code: MMs03809910

Type: Neutral
Formula: C₁₀H₁₂FN₅O₃

SMILES:

Fc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1

InChI:

InChI=1/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1535 kcal/mol

Physical Properties
Molecular Weight: 269.236 g/mol	logS: -2.26371	SlogP: -0.7162	Reactive groups: 1

Topological Properties
Globularity: 0.0762332	Sterimol/B1: 2.15387	Sterimol/B2: 2.89591	Sterimol/B3: 3.46297
Sterimol/B4: 5.77195	Sterimol/L: 13.6179

Surface and Volume Properties
Accessible surface: 455.449	Positive charged surface: 319.887	Negative charged surface: 135.562	Volume: 221.25
Hydrophobic surface: 200.887	Hydrophilic surface: 254.562

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

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.