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MMsINC code: MMs03231721

Type: Tautomer
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C(/C(=C(\O)/C)/C(n1nnc2c1cccc2)c1ccccc1)C

InChI:

InChI=1/C18H17N3O2/c1-12(22)17(13(2)23)18(14-8-4-3-5-9-14)21-16-11-7-6-10-15(16)19-20-21/h3-11,18,22H,1-2H3/b17-12-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7689 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.35413	SlogP: 3.5372	Reactive groups: 1

Topological Properties
Globularity: 0.272759	Sterimol/B1: 2.13222	Sterimol/B2: 3.88461	Sterimol/B3: 4.36649
Sterimol/B4: 9.36724	Sterimol/L: 12.7745

Surface and Volume Properties
Accessible surface: 529.269	Positive charged surface: 281.684	Negative charged surface: 247.585	Volume: 295.5
Hydrophobic surface: 429.7	Hydrophilic surface: 99.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs03231720
PUBCHEM-ZINC05283382