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MMsINC code: MMs00305633

Type: Neutral
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)=100.084 kcal/mol

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

Topological Properties
Globularity: 0.0259752	Sterimol/B1: 2.1073	Sterimol/B2: 2.15702	Sterimol/B3: 4.1834
Sterimol/B4: 9.32633	Sterimol/L: 18.1199

Surface and Volume Properties
Accessible surface: 623.318	Positive charged surface: 385.69	Negative charged surface: 237.628	Volume: 324.5
Hydrophobic surface: 480.755	Hydrophilic surface: 142.563

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

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Ions/Tautomers related molecules

MMs00305634
ASINEX-ZINC04124067