MMsINC Database Search


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MMsINC code: MMs03169397

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

N(CC)(C)c1ccc(N=Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C16H19N3/c1-4-19(3)16-11-9-15(10-12-16)18-17-14-7-5-13(2)6-8-14/h5-12H,4H2,1-3H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1282 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -4.00622	SlogP: 4.86652	Reactive groups: 0

Topological Properties
Globularity: 0.014751	Sterimol/B1: 2.06187	Sterimol/B2: 2.45678	Sterimol/B3: 3.51833
Sterimol/B4: 5.83382	Sterimol/L: 17.0971

Surface and Volume Properties
Accessible surface: 531.301	Positive charged surface: 346.943	Negative charged surface: 184.358	Volume: 271.125
Hydrophobic surface: 499.178	Hydrophilic surface: 32.123

Pharmacophoric Properties
Hydrogen bond donors: 0	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.