MMsINC Database Search


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MMsINC code: MMs01658517

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O(C(C(=O)NC(=O)NC)c1ccccc1)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17N3O4/c1-20-19(25)22-17(23)16(12-7-3-2-4-8-12)26-18(24)14-11-21-15-10-6-5-9-13(14)15/h2-11,16,21H,1H3,(H2,20,22,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3916 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.22551	SlogP: 2.6171	Reactive groups: 0

Topological Properties
Globularity: 0.0949462	Sterimol/B1: 2.52351	Sterimol/B2: 3.89138	Sterimol/B3: 4.43582
Sterimol/B4: 8.81507	Sterimol/L: 18.333

Surface and Volume Properties
Accessible surface: 616.948	Positive charged surface: 367.359	Negative charged surface: 243.645	Volume: 324.375
Hydrophobic surface: 450.215	Hydrophilic surface: 166.733

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.