MMsINC Database Search


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MMsINC code: MMs00106767

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[n+]1(c2c(n(C)c1-c1ncccc1)cccc2)C

InChI:

InChI=1/C14H14N3/c1-16-12-8-3-4-9-13(12)17(2)14(16)11-7-5-6-10-15-11/h3-10H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6945 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -2.96453	SlogP: 2.7832	Reactive groups: 0

Topological Properties
Globularity: 0.0412233	Sterimol/B1: 2.04481	Sterimol/B2: 2.52314	Sterimol/B3: 3.119
Sterimol/B4: 6.99641	Sterimol/L: 13.6679

Surface and Volume Properties
Accessible surface: 434.034	Positive charged surface: 316.518	Negative charged surface: 117.516	Volume: 229.5
Hydrophobic surface: 368.073	Hydrophilic surface: 65.961

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: no related molecules available.