MMsINC Database Search


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MMsINC code: MMs00099962

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[n+]1(ccccc1)Cc1nc2c(n1C)cccc2

InChI:

InChI=1/C14H14N3/c1-16-13-8-4-3-7-12(13)15-14(16)11-17-9-5-2-6-10-17/h2-10H,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6385 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -1.90979	SlogP: 2.5347	Reactive groups: 0

Topological Properties
Globularity: 0.125665	Sterimol/B1: 2.12099	Sterimol/B2: 3.60308	Sterimol/B3: 3.87965
Sterimol/B4: 6.68494	Sterimol/L: 12.9843

Surface and Volume Properties
Accessible surface: 446.523	Positive charged surface: 298.954	Negative charged surface: 147.569	Volume: 231.25
Hydrophobic surface: 393.424	Hydrophilic surface: 53.099

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

MMs00099963
ASINEX-ZINC00252251