MMsINC Database Search


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MMsINC code: MMs01333780

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O(c1ccc(cc1)C(=O)C=1C(=O)N(C)C(=O)N(C)C=1N)c1ccccc1

InChI:

InChI=1/C19H17N3O4/c1-21-17(20)15(18(24)22(2)19(21)25)16(23)12-8-10-14(11-9-12)26-13-6-4-3-5-7-13/h3-11H,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2957 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.13874	SlogP: 2.3557	Reactive groups: 1

Topological Properties
Globularity: 0.0778918	Sterimol/B1: 2.35335	Sterimol/B2: 2.43734	Sterimol/B3: 5.6303
Sterimol/B4: 6.98827	Sterimol/L: 16.7863

Surface and Volume Properties
Accessible surface: 589.666	Positive charged surface: 373.538	Negative charged surface: 216.129	Volume: 319.75
Hydrophobic surface: 452.818	Hydrophilic surface: 136.848

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.