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MMsINC code: MMs02469011

Type: Ionized
Formula: C₉H₁₀FN₆O₄-

SMILES:

Fc1nc(N)c2nnn(c2n1)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C9H10FN6O4/c10-9-12-6(11)3-7(13-9)16(15-14-3)8-5(19)4(18)2(1-17)20-8/h2,4-5,8,17-18H,1H2,(H2,11,12,13)/q-1/t2-,4+,5-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4932 kcal/mol

Physical Properties
Molecular Weight: 285.215 g/mol	logS: -1.283	SlogP: -1.9122	Reactive groups: 1

Topological Properties
Globularity: 0.0584648	Sterimol/B1: 2.45187	Sterimol/B2: 3.1827	Sterimol/B3: 4.73519
Sterimol/B4: 5.38907	Sterimol/L: 13.8937

Surface and Volume Properties
Accessible surface: 448.931	Positive charged surface: 258.122	Negative charged surface: 190.809	Volume: 217.125
Hydrophobic surface: 158.182	Hydrophilic surface: 290.749

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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:

MMs02469010
NCID-ZINC05502331