MMsINC Database Search


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MMsINC code: MMs01320621

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NC1CCCCC1C)\C(=C/c1ccncc1)\C#N

InChI:

InChI=1/C16H19N3O/c1-12-4-2-3-5-15(12)19-16(20)14(11-17)10-13-6-8-18-9-7-13/h6-10,12,15H,2-5H2,1H3,(H,19,20)/b14-10+/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8822 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.83856	SlogP: 2.68348	Reactive groups: 0

Topological Properties
Globularity: 0.0433349	Sterimol/B1: 2.34205	Sterimol/B2: 2.54243	Sterimol/B3: 4.50317
Sterimol/B4: 6.26593	Sterimol/L: 16.2182

Surface and Volume Properties
Accessible surface: 520.886	Positive charged surface: 355.931	Negative charged surface: 164.955	Volume: 273.875
Hydrophobic surface: 400.948	Hydrophilic surface: 119.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.