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MMsINC code: MMs00305634

Type: Tautomer
Formula: C₁₈H₂₀N₄O₃

SMILES:

Oc1c(cccc1C)C(=O)NN\C(=C\C(=O)Nc1nccc(c1)C)\C

InChI:

InChI=1/C18H20N4O3/c1-11-7-8-19-15(9-11)20-16(23)10-13(3)21-22-18(25)14-6-4-5-12(2)17(14)24/h4-10,21,24H,1-3H3,(H,22,25)(H,19,20,23)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.969 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -3.12902	SlogP: 2.18094	Reactive groups: 0

Topological Properties
Globularity: 0.00602699	Sterimol/B1: 2.31868	Sterimol/B2: 2.5414	Sterimol/B3: 2.69139
Sterimol/B4: 8.51813	Sterimol/L: 19.1977

Surface and Volume Properties
Accessible surface: 622.743	Positive charged surface: 388.363	Negative charged surface: 234.381	Volume: 323.75
Hydrophobic surface: 480.153	Hydrophilic surface: 142.59

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00305633
ASINEX-ZINC04124067