MMsINC Database Search


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MMsINC code: MMs01659087

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

OC(C)c1nc2c(n1CC(=O)Nc1ccccc1)cccc2

InChI:

InChI=1/C17H17N3O2/c1-12(21)17-19-14-9-5-6-10-15(14)20(17)11-16(22)18-13-7-3-2-4-8-13/h2-10,12,21H,11H2,1H3,(H,18,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9097 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.62507	SlogP: 3.0902	Reactive groups: 0

Topological Properties
Globularity: 0.128447	Sterimol/B1: 2.60015	Sterimol/B2: 2.91546	Sterimol/B3: 5.0051
Sterimol/B4: 8.46683	Sterimol/L: 14.6725

Surface and Volume Properties
Accessible surface: 540.21	Positive charged surface: 321.367	Negative charged surface: 218.843	Volume: 288.5
Hydrophobic surface: 422.748	Hydrophilic surface: 117.462

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

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.