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MMsINC code: MMs02425554

Type: Ionized
Formula: C₁₁H₁₂FN₄O₄-

SMILES:

Fc1nc(c2ncn(c2n1)C1OC(CO)C(O)C1[O-])C

InChI:

InChI=1/C11H12FN4O4/c1-4-6-9(15-11(12)14-4)16(3-13-6)10-8(19)7(18)5(2-17)20-10/h3,5,7-8,10,17-18H,2H2,1H3/q-1/t5-,7+,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0163 kcal/mol

Physical Properties
Molecular Weight: 283.239 g/mol	logS: -2.21217	SlogP: -0.58098	Reactive groups: 1

Topological Properties
Globularity: 0.0977348	Sterimol/B1: 2.75249	Sterimol/B2: 3.49379	Sterimol/B3: 3.63646
Sterimol/B4: 5.54963	Sterimol/L: 14.1118

Surface and Volume Properties
Accessible surface: 462.936	Positive charged surface: 282.572	Negative charged surface: 180.364	Volume: 231.875
Hydrophobic surface: 280.057	Hydrophilic surface: 182.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	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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Parent related molecule:

MMs02425553
NCID-ZINC04994300