MMsINC Database Search


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MMsINC code: MMs01419145

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1)C#N)CNc1cc2c(cc1)cccc2

InChI:

InChI=1/C19H15N3O/c20-12-14-4-3-7-18(10-14)22-19(23)13-21-17-9-8-15-5-1-2-6-16(15)11-17/h1-11,21H,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0447 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.40658	SlogP: 3.76208	Reactive groups: 0

Topological Properties
Globularity: 0.0117871	Sterimol/B1: 2.7219	Sterimol/B2: 3.05526	Sterimol/B3: 4.21609
Sterimol/B4: 5.43217	Sterimol/L: 18.6881

Surface and Volume Properties
Accessible surface: 573.831	Positive charged surface: 311.358	Negative charged surface: 251.659	Volume: 297
Hydrophobic surface: 431.426	Hydrophilic surface: 142.405

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.