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MMsINC code: MMs02479723

Type: Ionized
Formula: C₁₂H₁₅N₄O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(c2nc1)CC

InChI:

InChI=1/C12H15N4O4/c1-2-6-8-11(14-4-13-6)16(5-15-8)12-10(19)9(18)7(3-17)20-12/h4-5,7,9-10,12,17-18H,2-3H2,1H3/q-1/t7-,9+,10+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5912 kcal/mol

Physical Properties
Molecular Weight: 279.276 g/mol	logS: -1.51722	SlogP: -0.46613	Reactive groups: 0

Topological Properties
Globularity: 0.100661	Sterimol/B1: 2.37138	Sterimol/B2: 3.24676	Sterimol/B3: 4.22532
Sterimol/B4: 6.18857	Sterimol/L: 13.7045

Surface and Volume Properties
Accessible surface: 476.733	Positive charged surface: 334.39	Negative charged surface: 142.343	Volume: 243.5
Hydrophobic surface: 273.472	Hydrophilic surface: 203.261

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

search links for this molecule:

Parent related molecule:

MMs02479722
NCID-ZINC05606269