MMsINC Database Search


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MMsINC code: MMs02563823

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O=C(N\C(=C\c1cc([N+](=O)[O-])ccc1)\C(=O)NC(C)C)c1ccccc1

InChI:

InChI=1/C19H19N3O4/c1-13(2)20-19(24)17(21-18(23)15-8-4-3-5-9-15)12-14-7-6-10-16(11-14)22(25)26/h3-13H,1-2H3,(H,20,24)(H,21,23)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.022 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -5.4875	SlogP: 2.8903	Reactive groups: 0

Topological Properties
Globularity: 0.0783928	Sterimol/B1: 2.94159	Sterimol/B2: 3.85747	Sterimol/B3: 4.33416
Sterimol/B4: 8.62607	Sterimol/L: 16.2162

Surface and Volume Properties
Accessible surface: 608.878	Positive charged surface: 305.345	Negative charged surface: 303.533	Volume: 331.25
Hydrophobic surface: 434.201	Hydrophilic surface: 174.677

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.