MMsINC Database Search


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MMsINC code: MMs01874927

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O=C1N(C)C(=O)N(C)C(N)=C1C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C15H15N3O3/c1-17-13(16)12(14(20)18(2)15(17)21)11(19)9-8-10-6-4-3-5-7-10/h3-9H,16H2,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1031 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.86185	SlogP: 0.963	Reactive groups: 1

Topological Properties
Globularity: 0.00756886	Sterimol/B1: 2.52905	Sterimol/B2: 2.64238	Sterimol/B3: 3.4087
Sterimol/B4: 6.06996	Sterimol/L: 15.775

Surface and Volume Properties
Accessible surface: 506.795	Positive charged surface: 337.428	Negative charged surface: 169.367	Volume: 263
Hydrophobic surface: 370.283	Hydrophilic surface: 136.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.