MMsINC Database Search


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MMsINC code: MMs00120482

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1c(Nc2ccc(cc2)CC)c(C#N)c(cc1C)C

InChI:

InChI=1/C16H17N3/c1-4-13-5-7-14(8-6-13)19-16-15(10-17)11(2)9-12(3)18-16/h5-9H,4H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1779 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.1857	SlogP: 3.87609	Reactive groups: 0

Topological Properties
Globularity: 0.0411436	Sterimol/B1: 2.44072	Sterimol/B2: 3.8415	Sterimol/B3: 5.08875
Sterimol/B4: 5.57446	Sterimol/L: 15.557

Surface and Volume Properties
Accessible surface: 511.615	Positive charged surface: 312.947	Negative charged surface: 198.669	Volume: 266.25
Hydrophobic surface: 404.137	Hydrophilic surface: 107.478

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.