MMsINC Database Search


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MMsINC code: MMs03465160

Type: Neutral
Formula: C₁₂H₁₆FN₅O₄

SMILES:

Fc1nc(nc2n(cnc12)COC(COC(=O)CC)CO)N

InChI:

InChI=1/C12H16FN5O4/c1-2-8(20)21-4-7(3-19)22-6-18-5-15-9-10(13)16-12(14)17-11(9)18/h5,7,19H,2-4,6H2,1H3,(H2,14,16,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.056 kcal/mol

Physical Properties
Molecular Weight: 313.289 g/mol	logS: -2.55771	SlogP: 0.1022	Reactive groups: 1

Topological Properties
Globularity: 0.0482718	Sterimol/B1: 3.17087	Sterimol/B2: 3.49251	Sterimol/B3: 4.20606
Sterimol/B4: 6.21606	Sterimol/L: 17.2696

Surface and Volume Properties
Accessible surface: 556.844	Positive charged surface: 412.692	Negative charged surface: 144.152	Volume: 268
Hydrophobic surface: 307.582	Hydrophilic surface: 249.262

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.