MMsINC Database Search


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MMsINC code: MMs02228168

Type: Neutral
Formula: C₁₂H₁₂FN₅O₆

SMILES:

Fc1nc(N)c2ncn(c2n1)C1OC(COC=O)C(OC=O)C1O

InChI:

InChI=1/C12H12FN5O6/c13-12-16-9(14)6-10(17-12)18(2-15-6)11-7(21)8(23-4-20)5(24-11)1-22-3-19/h2-5,7-8,11,21H,1H2,(H2,14,16,17)/t5-,7-,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7755 kcal/mol

Physical Properties
Molecular Weight: 341.255 g/mol	logS: -2.87338	SlogP: -1.384	Reactive groups: 1

Topological Properties
Globularity: 0.113102	Sterimol/B1: 3.80539	Sterimol/B2: 4.08882	Sterimol/B3: 4.61047
Sterimol/B4: 6.20665	Sterimol/L: 14.7598

Surface and Volume Properties
Accessible surface: 538.676	Positive charged surface: 343.817	Negative charged surface: 194.859	Volume: 267.875
Hydrophobic surface: 192.702	Hydrophilic surface: 345.974

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02228169
NCID-ZINC01567055