MMsINC Database Search


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MMsINC code: MMs00279275

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O1c2cc(NC(=O)C(=O)NCCc3c4c([nH]c3)cccc4)ccc2OC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6376 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -3.83391	SlogP: 2.19397	Reactive groups: 0

Topological Properties
Globularity: 0.027659	Sterimol/B1: 2.097	Sterimol/B2: 2.43135	Sterimol/B3: 4.52344
Sterimol/B4: 6.41417	Sterimol/L: 20.0422

Surface and Volume Properties
Accessible surface: 620.831	Positive charged surface: 388.536	Negative charged surface: 227.199	Volume: 322.625
Hydrophobic surface: 420.694	Hydrophilic surface: 200.137

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