MMsINC Database Search


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MMsINC code: MMs00662405

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O1CCOc2c1cc(NC(=O)CCN1C=Nc3c(cccc3)C1=O)cc2

InChI:

InChI=1/C19H17N3O4/c23-18(21-13-5-6-16-17(11-13)26-10-9-25-16)7-8-22-12-20-15-4-2-1-3-14(15)19(22)24/h1-6,11-12H,7-10H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1328 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.10969	SlogP: 2.6022	Reactive groups: 0

Topological Properties
Globularity: 0.028268	Sterimol/B1: 2.097	Sterimol/B2: 3.10248	Sterimol/B3: 4.49105
Sterimol/B4: 4.5196	Sterimol/L: 20.7107

Surface and Volume Properties
Accessible surface: 603.728	Positive charged surface: 404.817	Negative charged surface: 198.911	Volume: 320.25
Hydrophobic surface: 476.656	Hydrophilic surface: 127.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.