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MMsINC code: MMs01813209

Type: Tautomer
Formula: C₂₁H₁₆N₄O₃

SMILES:

O(C)c1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C\Nc1ncccn1

InChI:

InChI=1/C21H16N4O3/c1-28-18-10-5-4-9-17(18)25-19(26)15-8-3-2-7-14(15)16(20(25)27)13-24-21-22-11-6-12-23-21/h2-13H,1H3,(H,22,23,24)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.877 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -5.18653	SlogP: 3.1252	Reactive groups: 0

Topological Properties
Globularity: 0.116773	Sterimol/B1: 2.40986	Sterimol/B2: 4.10855	Sterimol/B3: 7.34033
Sterimol/B4: 7.90559	Sterimol/L: 16.7326

Surface and Volume Properties
Accessible surface: 625.53	Positive charged surface: 393.1	Negative charged surface: 232.43	Volume: 339.875
Hydrophobic surface: 528.032	Hydrophilic surface: 97.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs01813208
IBS-ZINC02240985