MMsINC Database Search


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MMsINC code: MMs00829267

Type: Tautomer
Formula: C₁₆H₁₈N₃+

SMILES:

[nH+]1c(N)c(C#N)c(cc1CC(C)C)-c1ccccc1

InChI:

InChI=1/C16H17N3/c1-11(2)8-13-9-14(12-6-4-3-5-7-12)15(10-17)16(18)19-13/h3-7,9,11H,8H2,1-2H3,(H2,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5227 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -4.4574	SlogP: 2.82005	Reactive groups: 0

Topological Properties
Globularity: 0.101491	Sterimol/B1: 2.98507	Sterimol/B2: 3.03701	Sterimol/B3: 3.79038
Sterimol/B4: 6.7319	Sterimol/L: 14.3277

Surface and Volume Properties
Accessible surface: 509.298	Positive charged surface: 333.729	Negative charged surface: 175.295	Volume: 269.625
Hydrophobic surface: 332.671	Hydrophilic surface: 176.627

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

search links for this molecule:

Parent related molecule:

MMs00829266
CHEMDIV-ZINC00028087