MMsINC Database Search


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MMsINC code: MMs00353022

Type: Neutral
Formula: C₁₉H₁₈N₃O₄+

SMILES:

O(C)c1cc(ccc1OC)C1C(C#N)C(=O)NC(=O)C1[n+]1ccccc1

InChI:

InChI=1/C19H17N3O4/c1-25-14-7-6-12(10-15(14)26-2)16-13(11-20)18(23)21-19(24)17(16)22-8-4-3-5-9-22/h3-10,13,16-17H,1-2H3/p+1/t13-,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.231 kcal/mol

Physical Properties
Molecular Weight: 352.37 g/mol	logS: -2.64362	SlogP: 1.20788	Reactive groups: 0

Topological Properties
Globularity: 0.146874	Sterimol/B1: 3.23317	Sterimol/B2: 3.48457	Sterimol/B3: 4.3803
Sterimol/B4: 7.46789	Sterimol/L: 12.4087

Surface and Volume Properties
Accessible surface: 540.909	Positive charged surface: 377.26	Negative charged surface: 163.649	Volume: 314
Hydrophobic surface: 367.897	Hydrophilic surface: 173.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.