MMsINC Database Search


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MMsINC code: MMs01743429

Type: Neutral
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)=52.4816 kcal/mol

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

Topological Properties
Globularity: 0.100375	Sterimol/B1: 2.49216	Sterimol/B2: 3.47409	Sterimol/B3: 4.40466
Sterimol/B4: 7.66474	Sterimol/L: 15.0839

Surface and Volume Properties
Accessible surface: 535.213	Positive charged surface: 350.452	Negative charged surface: 184.761	Volume: 281.25
Hydrophobic surface: 441.692	Hydrophilic surface: 93.521

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

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Ions/Tautomers related molecules

MMs01743431
IBS-ZINC00509762