MMsINC Database Search


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MMsINC code: MMs00292852

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O(CC)c1ccccc1\C=C(/C#N)\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C19H15N3O2/c1-2-24-17-10-6-3-7-13(17)11-14(12-20)18-21-16-9-5-4-8-15(16)19(23)22-18/h3-11H,2H2,1H3,(H,21,22,23)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4286 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.22972	SlogP: 3.46588	Reactive groups: 0

Topological Properties
Globularity: 0.0337214	Sterimol/B1: 2.1684	Sterimol/B2: 2.40191	Sterimol/B3: 3.60215
Sterimol/B4: 9.23548	Sterimol/L: 15.77

Surface and Volume Properties
Accessible surface: 571.953	Positive charged surface: 331.03	Negative charged surface: 240.923	Volume: 302.25
Hydrophobic surface: 417.41	Hydrophilic surface: 154.543

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.