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MMsINC code: MMs01749143

Type: Tautomer
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(CC)c1ccc(cc1)\C=N/NC(=O)c1n2c(nc1C)C=CC=C2

InChI:

InChI=1/C18H18N4O2/c1-3-24-15-9-7-14(8-10-15)12-19-21-18(23)17-13(2)20-16-6-4-5-11-22(16)17/h4-12H,3H2,1-2H3,(H,21,23)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.712 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.61289	SlogP: 2.85162	Reactive groups: 0

Topological Properties
Globularity: 0.0477884	Sterimol/B1: 2.79978	Sterimol/B2: 3.88702	Sterimol/B3: 4.32983
Sterimol/B4: 7.39462	Sterimol/L: 16.7554

Surface and Volume Properties
Accessible surface: 567.153	Positive charged surface: 348.377	Negative charged surface: 218.777	Volume: 310.125
Hydrophobic surface: 443.559	Hydrophilic surface: 123.594

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01749142
IBS-ZINC00535107