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MMsINC code: MMs02460927

Type: Neutral
Formula: C₁₃H₁₈N₄O₅

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)/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1077 kcal/mol

Physical Properties
Molecular Weight: 310.31 g/mol	logS: -2.42547	SlogP: -0.03113	Reactive groups: 0

Topological Properties
Globularity: 0.0728774	Sterimol/B1: 2.15059	Sterimol/B2: 3.03977	Sterimol/B3: 3.83552
Sterimol/B4: 9.30256	Sterimol/L: 15.4137

Surface and Volume Properties
Accessible surface: 560.929	Positive charged surface: 474.897	Negative charged surface: 86.0316	Volume: 278.875
Hydrophobic surface: 320.505	Hydrophilic surface: 240.424

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02460928
NCID-ZINC05431112