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MMsINC code: MMs02433301

Type: Neutral
Formula: C₁₂H₁₆FN₅O₄

SMILES:

Fc1nc(N(C)C)c2ncn(c2n1)C1OC(CO)C(O)C1O

InChI:

InChI=1/C12H16FN5O4/c1-17(2)9-6-10(16-12(13)15-9)18(4-14-6)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-21H,3H2,1-2H3/t5-,7+,8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.709 kcal/mol

Physical Properties
Molecular Weight: 313.289 g/mol	logS: -2.06593	SlogP: -1.2616	Reactive groups: 1

Topological Properties
Globularity: 0.0723016	Sterimol/B1: 3.14659	Sterimol/B2: 3.64811	Sterimol/B3: 4.00357
Sterimol/B4: 5.22015	Sterimol/L: 15.1549

Surface and Volume Properties
Accessible surface: 518.069	Positive charged surface: 399.518	Negative charged surface: 118.551	Volume: 262.5
Hydrophobic surface: 316.616	Hydrophilic surface: 201.453

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02433302
NCID-ZINC05049549