MMsINC Database Search


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MMsINC code: MMs02610365

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O(c1ccc(NC(=O)C)cc1)c1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H17N3O3/c1-13(23)22-16-5-9-18(10-6-16)25-19-20-11-15(12-21-19)14-3-7-17(24-2)8-4-14/h3-12H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.29 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -5.3584	SlogP: 3.9029	Reactive groups: 0

Topological Properties
Globularity: 0.0249405	Sterimol/B1: 2.76791	Sterimol/B2: 3.38405	Sterimol/B3: 3.84717
Sterimol/B4: 6.18417	Sterimol/L: 20.8777

Surface and Volume Properties
Accessible surface: 603.149	Positive charged surface: 388.239	Negative charged surface: 204.095	Volume: 318.625
Hydrophobic surface: 513.664	Hydrophilic surface: 89.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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.