MMsINC Database Search


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MMsINC code: MMs00840222

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[nH+]1c2c(n(CC)c1-c1ccc(N)cc1)cccc2

InChI:

InChI=1/C15H15N3/c1-2-18-14-6-4-3-5-13(14)17-15(18)11-7-9-12(16)10-8-11/h3-10H,2,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0183 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -4.40795	SlogP: 2.9909	Reactive groups: 0

Topological Properties
Globularity: 0.0774208	Sterimol/B1: 2.46142	Sterimol/B2: 3.04439	Sterimol/B3: 3.49704
Sterimol/B4: 7.46499	Sterimol/L: 14.5676

Surface and Volume Properties
Accessible surface: 474.6	Positive charged surface: 317.666	Negative charged surface: 156.934	Volume: 247
Hydrophobic surface: 344.32	Hydrophilic surface: 130.28

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

MMs00840223
CHEMDIV-ZINC00210268