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MMsINC code: MMs02460928

Type: Ionized
Formula: C₁₃H₁₇N₄O₅-

SMILES:

O(C)c1c(OC)cc(cc1OC)C\C(=N/N=C(N)N)\C(=O)[O-]

InChI:

InChI=1/C13H18N4O5/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8(12(18)19)16-17-13(14)15/h5-6H,4H2,1-3H3,(H,18,19)(H4,14,15,17)/p-1/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0248 kcal/mol

Physical Properties
Molecular Weight: 309.302 g/mol	logS: -2.68592	SlogP: -1.36583	Reactive groups: 0

Topological Properties
Globularity: 0.0916355	Sterimol/B1: 2.17189	Sterimol/B2: 2.39626	Sterimol/B3: 4.98115
Sterimol/B4: 9.36934	Sterimol/L: 15.5081

Surface and Volume Properties
Accessible surface: 562.109	Positive charged surface: 434.873	Negative charged surface: 127.236	Volume: 279.75
Hydrophobic surface: 319.313	Hydrophilic surface: 242.796

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02460927
NCID-ZINC05431112