MMsINC Database Search


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MMsINC code: MMs01743431

Type: Tautomer
Formula: C₁₇H₁₈N₃+

SMILES:

[nH+]1c2c(n(CC)c1\C=N/Cc1ccccc1)cccc2

InChI:

InChI=1/C17H17N3/c1-2-20-16-11-7-6-10-15(16)19-17(20)13-18-12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3/p+1/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7402 kcal/mol

Physical Properties
Molecular Weight: 264.352 g/mol	logS: -3.70201	SlogP: 3.6272	Reactive groups: 0

Topological Properties
Globularity: 0.0927941	Sterimol/B1: 2.54845	Sterimol/B2: 2.99255	Sterimol/B3: 4.57747
Sterimol/B4: 7.82155	Sterimol/L: 15.9129

Surface and Volume Properties
Accessible surface: 532.802	Positive charged surface: 338.455	Negative charged surface: 194.348	Volume: 281.375
Hydrophobic surface: 448.749	Hydrophilic surface: 84.053

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:

MMs01743429
IBS-ZINC00509762