MMsINC Database Search


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MMsINC code: MMs00116676

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)C)Cn1c2c(nc1C)cccc2

InChI:

InChI=1/C17H17N3O/c1-12-7-9-14(10-8-12)19-17(21)11-20-13(2)18-15-5-3-4-6-16(15)20/h3-10H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7822 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.16123	SlogP: 3.55824	Reactive groups: 0

Topological Properties
Globularity: 0.0829282	Sterimol/B1: 2.72894	Sterimol/B2: 3.62652	Sterimol/B3: 4.51298
Sterimol/B4: 6.47695	Sterimol/L: 15.362

Surface and Volume Properties
Accessible surface: 536.63	Positive charged surface: 321.68	Negative charged surface: 214.95	Volume: 282.75
Hydrophobic surface: 479.248	Hydrophilic surface: 57.382

Pharmacophoric Properties
Hydrogen bond donors: 1	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.