MMsINC Database Search


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MMsINC code: MMs00135937

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

Oc1ccccc1CNc1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C17H17N3O/c1-2-11-20-15-9-5-4-8-14(15)19-17(20)18-12-13-7-3-6-10-16(13)21/h2-10,21H,1,11-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2753 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.99897	SlogP: 4.0728	Reactive groups: 0

Topological Properties
Globularity: 0.0851068	Sterimol/B1: 2.1709	Sterimol/B2: 3.80093	Sterimol/B3: 3.93765
Sterimol/B4: 8.21781	Sterimol/L: 15.8683

Surface and Volume Properties
Accessible surface: 536.535	Positive charged surface: 326.119	Negative charged surface: 210.415	Volume: 285.375
Hydrophobic surface: 411.632	Hydrophilic surface: 124.903

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.