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MMsINC code: MMs02477216

Type: Ionized
Formula: C₁₂H₁₁FN₅O₆-

SMILES:

Fc1nc(N)c2ncn(c2n1)C1OC(COC=O)C(OC=O)C1[O-]

InChI:

InChI=1/C12H11FN5O6/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/h2-5,7-8,11H,1H2,(H2,14,16,17)/q-1/t5-,7+,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9384 kcal/mol

Physical Properties
Molecular Weight: 340.247 g/mol	logS: -2.9449	SlogP: -0.9458	Reactive groups: 1

Topological Properties
Globularity: 0.184823	Sterimol/B1: 4.09762	Sterimol/B2: 4.44022	Sterimol/B3: 5.3396
Sterimol/B4: 5.3668	Sterimol/L: 14.7816

Surface and Volume Properties
Accessible surface: 521.242	Positive charged surface: 303.967	Negative charged surface: 217.275	Volume: 265.25
Hydrophobic surface: 189.563	Hydrophilic surface: 331.679

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

search links for this molecule:

Parent related molecule:

MMs02477215
NCID-ZINC05574880