MMsINC Database Search


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MMsINC code: MMs03465158

Type: Neutral
Formula: C₁₄H₁₈FN₅O₅

SMILES:

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

InChI:

InChI=1/C14H18FN5O5/c1-3-10(22)24-5-9(4-23-8(2)21)25-7-20-6-17-11-12(15)18-14(16)19-13(11)20/h6,9H,3-5,7H2,1-2H3,(H2,16,18,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2828 kcal/mol

Physical Properties
Molecular Weight: 355.326 g/mol	logS: -3.17578	SlogP: 0.673	Reactive groups: 1

Topological Properties
Globularity: 0.123188	Sterimol/B1: 2.43198	Sterimol/B2: 4.15211	Sterimol/B3: 4.54384
Sterimol/B4: 7.7844	Sterimol/L: 17.1728

Surface and Volume Properties
Accessible surface: 610.38	Positive charged surface: 424.725	Negative charged surface: 185.655	Volume: 306.875
Hydrophobic surface: 357.822	Hydrophilic surface: 252.558

Pharmacophoric Properties
Hydrogen bond donors: 1	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.