MMsINC Database Search


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MMsINC code: MMs03468347

Type: Neutral
Formula: C₁₃H₁₈FN₅O₄

SMILES:

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

InChI:

InChI=1/C13H18FN5O4/c1-2-3-9(21)22-5-8(4-20)23-7-19-6-16-10-11(14)17-13(15)18-12(10)19/h6,8,20H,2-5,7H2,1H3,(H2,15,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9734 kcal/mol

Physical Properties
Molecular Weight: 327.316 g/mol	logS: -3.07293	SlogP: 0.4923	Reactive groups: 1

Topological Properties
Globularity: 0.0426742	Sterimol/B1: 3.58639	Sterimol/B2: 3.64515	Sterimol/B3: 3.79236
Sterimol/B4: 6.66458	Sterimol/L: 18.6251

Surface and Volume Properties
Accessible surface: 586.438	Positive charged surface: 436.748	Negative charged surface: 149.69	Volume: 286
Hydrophobic surface: 336.428	Hydrophilic surface: 250.01

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.