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MMsINC code: MMs02262128

Type: Ionized
Formula: C₁₃H₁₂N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2N=CN3C(=NC(=O)C=C3)c2nc1

InChI:

InChI=1/C13H12N5O5/c19-3-6-9(21)10(22)13(23-6)18-5-14-8-11(18)15-4-17-2-1-7(20)16-12(8)17/h1-2,4-6,9-10,13,19,21H,3H2/q-1/t6-,9-,10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5487 kcal/mol

Physical Properties
Molecular Weight: 318.269 g/mol	logS: -1.48375	SlogP: -1.1958	Reactive groups: 0

Topological Properties
Globularity: 0.0513521	Sterimol/B1: 3.22718	Sterimol/B2: 3.92406	Sterimol/B3: 3.93386
Sterimol/B4: 4.19384	Sterimol/L: 15.39

Surface and Volume Properties
Accessible surface: 497.217	Positive charged surface: 285.07	Negative charged surface: 212.147	Volume: 262.25
Hydrophobic surface: 235.68	Hydrophilic surface: 261.537

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02262127
NCID-ZINC01611490