MMsINC Database Search


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MMsINC code: MMs02183594

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(Nc1ccccc1C)c1ncc(nc1)C(C)(C)C

InChI:

InChI=1/C16H19N3O/c1-11-7-5-6-8-12(11)19-15(20)13-9-18-14(10-17-13)16(2,3)4/h5-10H,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.793 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.07068	SlogP: 3.33482	Reactive groups: 0

Topological Properties
Globularity: 0.0360991	Sterimol/B1: 2.02558	Sterimol/B2: 2.98921	Sterimol/B3: 3.80782
Sterimol/B4: 6.49988	Sterimol/L: 16.3924

Surface and Volume Properties
Accessible surface: 525.708	Positive charged surface: 355.884	Negative charged surface: 169.825	Volume: 275.5
Hydrophobic surface: 422.531	Hydrophilic surface: 103.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.