MMsINC Database Search


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MMsINC code: MMs00330628

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[nH+]1c2c([nH]c1-c1cc(C)c(N)cc1)cccc2

InChI:

InChI=1/C14H13N3/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.712 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -4.3472	SlogP: 2.53962	Reactive groups: 0

Topological Properties
Globularity: 0.0196063	Sterimol/B1: 2.36842	Sterimol/B2: 2.36958	Sterimol/B3: 3.03493
Sterimol/B4: 6.00017	Sterimol/L: 14.5577

Surface and Volume Properties
Accessible surface: 452.382	Positive charged surface: 297.4	Negative charged surface: 154.982	Volume: 228.625
Hydrophobic surface: 333.634	Hydrophilic surface: 118.748

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

MMs00330629
ASINEX-ZINC04385942