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MMsINC code: MMs02463601

Type: Ionized
Formula: C₁₀H₁₁FN₅O₄-

SMILES:

Fc1nc2c(ncnc2N)n1C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C10H11FN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)/q-1/t3-,5+,6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6905 kcal/mol

Physical Properties
Molecular Weight: 284.227 g/mol	logS: -1.93092	SlogP: -1.3072	Reactive groups: 0

Topological Properties
Globularity: 0.0936292	Sterimol/B1: 2.3224	Sterimol/B2: 2.47313	Sterimol/B3: 4.56278
Sterimol/B4: 5.71407	Sterimol/L: 13.3808

Surface and Volume Properties
Accessible surface: 444.385	Positive charged surface: 289.433	Negative charged surface: 154.952	Volume: 223
Hydrophobic surface: 143.574	Hydrophilic surface: 300.811

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02463600
NCID-ZINC05459711