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MMsINC code: MMs02627847

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

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

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/h1-9,19H,16H2,(H,17,18,21)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8547 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -2.64012	SlogP: 1.7705	Reactive groups: 1

Topological Properties
Globularity: 0.000503054	Sterimol/B1: 2.11971	Sterimol/B2: 2.37849	Sterimol/B3: 3.71794
Sterimol/B4: 5.08826	Sterimol/L: 17.0819

Surface and Volume Properties
Accessible surface: 521.559	Positive charged surface: 312.845	Negative charged surface: 208.714	Volume: 259.5
Hydrophobic surface: 352.167	Hydrophilic surface: 169.392

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

MMs02627849 PUBCHEM-ZINC00032561	MMs02627851 PUBCHEM-ZINC00032561	MMs02627848 PUBCHEM-ZINC00032561
MMs02627850 PUBCHEM-ZINC00032561