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MMsINC code: MMs02291072

Type: Neutral
Formula: C₁₁H₁₃F₂N₅O₂

SMILES:

FC1(F)C(CO)C(CO)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H13F2N5O2/c12-11(13)6(2-20)5(1-19)8(11)18-4-17-7-9(14)15-3-16-10(7)18/h3-6,8,19-20H,1-2H2,(H2,14,15,16)/t5-,6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6477 kcal/mol

Physical Properties
Molecular Weight: 285.254 g/mol	logS: -1.99785	SlogP: 0.3309	Reactive groups: 0

Topological Properties
Globularity: 0.108754	Sterimol/B1: 2.86783	Sterimol/B2: 2.97294	Sterimol/B3: 4.65052
Sterimol/B4: 5.20723	Sterimol/L: 14.1362

Surface and Volume Properties
Accessible surface: 469.332	Positive charged surface: 306.946	Negative charged surface: 132.741	Volume: 234.25
Hydrophobic surface: 160.668	Hydrophilic surface: 308.664

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.