MMsINC Database Search


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MMsINC code: MMs00360548

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O(CCC)c1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H17N3O/c1-2-11-23-18-10-6-3-7-14(18)12-15(13-20)19-21-16-8-4-5-9-17(16)22-19/h3-10,12H,2,11H2,1H3,(H,21,22)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4289 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.85	SlogP: 4.41588	Reactive groups: 0

Topological Properties
Globularity: 0.026853	Sterimol/B1: 2.56154	Sterimol/B2: 2.92804	Sterimol/B3: 3.29764
Sterimol/B4: 9.4327	Sterimol/L: 16.2744

Surface and Volume Properties
Accessible surface: 584.832	Positive charged surface: 350.747	Negative charged surface: 234.086	Volume: 305.375
Hydrophobic surface: 470.577	Hydrophilic surface: 114.255

Pharmacophoric Properties
Hydrogen bond donors: 2	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.