MMsINC Database Search


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MMsINC code: MMs00137677

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[nH+]1c2c(n(C)c1NCc1ccccc1)cccc2

InChI:

InChI=1/C15H15N3/c1-18-14-10-6-5-9-13(14)17-15(18)16-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.24191 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -3.8403	SlogP: 3.2301	Reactive groups: 0

Topological Properties
Globularity: 0.0600429	Sterimol/B1: 2.09922	Sterimol/B2: 3.64087	Sterimol/B3: 3.65273
Sterimol/B4: 6.80778	Sterimol/L: 15.834

Surface and Volume Properties
Accessible surface: 487.519	Positive charged surface: 326.835	Negative charged surface: 160.684	Volume: 250
Hydrophobic surface: 410.591	Hydrophilic surface: 76.928

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00137678
ASINEX-ZINC00512981