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MMsINC code: MMs02627849

Type: Tautomer
Formula: C₁₅H₁₃N₃O₃

SMILES:

O=C(\C=C(/O)\C(=O)Nc1ncccc1N)c1ccccc1

InChI:

InChI=1/C15H13N3O3/c16-11-7-4-8-17-14(11)18-15(21)13(20)9-12(19)10-5-2-1-3-6-10/h1-9,20H,16H2,(H,17,18,21)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.384 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -2.64012	SlogP: 1.9271	Reactive groups: 1

Topological Properties
Globularity: 7.09749e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0988	Sterimol/B3: 3.83272
Sterimol/B4: 4.89458	Sterimol/L: 17.1353

Surface and Volume Properties
Accessible surface: 523.1	Positive charged surface: 308.651	Negative charged surface: 214.448	Volume: 262
Hydrophobic surface: 355.746	Hydrophilic surface: 167.354

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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Parent related molecule:

MMs02627847
PUBCHEM-ZINC00032561