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MMsINC code: MMs03814933

Type: Neutral
Formula: C₁₁H₁₂FN₅O₅

SMILES:

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

InChI:

InChI=1/C11H12FN5O5/c12-11-15-8(13)5-9(16-11)17(2-14-5)10-7(20)6(19)4(22-10)1-21-3-18/h2-4,6-7,10,19-20H,1H2,(H2,13,15,16)/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2722 kcal/mol

Physical Properties
Molecular Weight: 313.245 g/mol	logS: -2.36639	SlogP: -1.5647	Reactive groups: 1

Topological Properties
Globularity: 0.0610909	Sterimol/B1: 3.3659	Sterimol/B2: 3.42122	Sterimol/B3: 3.72428
Sterimol/B4: 6.40929	Sterimol/L: 14.4285

Surface and Volume Properties
Accessible surface: 491.095	Positive charged surface: 319.258	Negative charged surface: 171.837	Volume: 245.75
Hydrophobic surface: 172.914	Hydrophilic surface: 318.181

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

MMs03814934
PUBCHEM-ZINC06599624