MMsINC Database Search


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MMsINC code: MMs01606688

Type: Tautomer
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C(=O)c1nc2n(c1)C=CC(=C2)C)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C19H19N3O3/c1-12-4-5-15(14(3)8-12)21-18(23)11-25-19(24)16-10-22-7-6-13(2)9-17(22)20-16/h4-10H,11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6178 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.11159	SlogP: 3.18304	Reactive groups: 0

Topological Properties
Globularity: 0.0130803	Sterimol/B1: 2.19662	Sterimol/B2: 2.97899	Sterimol/B3: 3.06688
Sterimol/B4: 7.405	Sterimol/L: 19.8424

Surface and Volume Properties
Accessible surface: 637.367	Positive charged surface: 375.968	Negative charged surface: 261.399	Volume: 325.75
Hydrophobic surface: 518.272	Hydrophilic surface: 119.095

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

search links for this molecule:

Parent related molecule:

MMs01606687
ENAMINE-ZINC05271011