MMsINC Database Search


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MMsINC code: MMs02372850

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[n+]1(c2c(n(C)c1-c1cc(N)ccc1)cccc2)C

InChI:

InChI=1/C15H16N3/c1-17-13-8-3-4-9-14(13)18(2)15(17)11-6-5-7-12(16)10-11/h3-10H,16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4422 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -3.97475	SlogP: 2.9704	Reactive groups: 0

Topological Properties
Globularity: 0.0520569	Sterimol/B1: 2.10493	Sterimol/B2: 2.35867	Sterimol/B3: 3.49143
Sterimol/B4: 6.83648	Sterimol/L: 13.7548

Surface and Volume Properties
Accessible surface: 457.012	Positive charged surface: 323.728	Negative charged surface: 133.284	Volume: 246.625
Hydrophobic surface: 337.816	Hydrophilic surface: 119.196

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: no related molecules available.