MMsINC Database Search


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MMsINC code: MMs01233290

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C(Nc1ccc(cc1)C)\C(=C/c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C19H15N3O/c1-13-6-8-16(9-7-13)22-19(23)14(11-20)10-15-12-21-18-5-3-2-4-17(15)18/h2-10,12,21H,1H3,(H,22,23)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3386 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.01147	SlogP: 4.022	Reactive groups: 0

Topological Properties
Globularity: 0.0187407	Sterimol/B1: 2.75656	Sterimol/B2: 3.1322	Sterimol/B3: 3.59543
Sterimol/B4: 6.12938	Sterimol/L: 18.7195

Surface and Volume Properties
Accessible surface: 563.226	Positive charged surface: 289.44	Negative charged surface: 266.96	Volume: 294.5
Hydrophobic surface: 427.127	Hydrophilic surface: 136.099

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.