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MMsINC code: MMs02420010

Type: Ionized
Formula: C₁₀H₁₁FN₅O₃-

SMILES:

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

InChI:

InChI=1/C10H11FN5O3/c1-3-5(17)6(18)9(19-3)16-2-13-4-7(12)14-10(11)15-8(4)16/h2-3,5-6,9,17H,1H3,(H2,12,14,15)/q-1/t3-,5-,6+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2221 kcal/mol

Physical Properties
Molecular Weight: 268.228 g/mol	logS: -2.46067	SlogP: -0.2796	Reactive groups: 1

Topological Properties
Globularity: 0.102169	Sterimol/B1: 2.31904	Sterimol/B2: 2.57239	Sterimol/B3: 5.22425
Sterimol/B4: 5.70846	Sterimol/L: 13.1361

Surface and Volume Properties
Accessible surface: 443.114	Positive charged surface: 265.866	Negative charged surface: 177.248	Volume: 216.5
Hydrophobic surface: 187.87	Hydrophilic surface: 255.244

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs02420009
NCID-ZINC04963374