MMsINC Database Search


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MMsINC code: MMs00062780

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[n+]1(c2c(n(C)c1-c1cccnc1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.031 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -2.99573	SlogP: 2.7832	Reactive groups: 0

Topological Properties
Globularity: 0.0419839	Sterimol/B1: 2.11306	Sterimol/B2: 2.58706	Sterimol/B3: 3.03421
Sterimol/B4: 6.96778	Sterimol/L: 13.6886

Surface and Volume Properties
Accessible surface: 428.629	Positive charged surface: 316.116	Negative charged surface: 112.512	Volume: 229.25
Hydrophobic surface: 354.449	Hydrophilic surface: 74.18

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.