MMsINC Database Search


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MMsINC code: MMs00170238

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[nH+]1c2c([nH]c1CCc1cc(N)ccc1)cccc2

InChI:

InChI=1/C15H15N3/c16-12-5-3-4-11(10-12)8-9-15-17-13-6-1-2-7-14(13)18-15/h1-7,10H,8-9,16H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2225 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -3.19729	SlogP: 2.34934	Reactive groups: 0

Topological Properties
Globularity: 0.0170027	Sterimol/B1: 2.7309	Sterimol/B2: 2.88589	Sterimol/B3: 3.66196
Sterimol/B4: 4.61326	Sterimol/L: 15.9906

Surface and Volume Properties
Accessible surface: 487.102	Positive charged surface: 327.394	Negative charged surface: 159.707	Volume: 247.25
Hydrophobic surface: 357.731	Hydrophilic surface: 129.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs00170239
ASINEX-ZINC00801192