MMsINC Database Search


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MMsINC code: MMs01078675

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[nH+]1c2c(n(C)c1-c1ccc(N)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5103 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -4.08074	SlogP: 2.6008	Reactive groups: 0

Topological Properties
Globularity: 0.0501721	Sterimol/B1: 2.06327	Sterimol/B2: 2.36777	Sterimol/B3: 3.68318
Sterimol/B4: 6.49076	Sterimol/L: 14.5584

Surface and Volume Properties
Accessible surface: 452.378	Positive charged surface: 311.293	Negative charged surface: 141.086	Volume: 228.5
Hydrophobic surface: 329.276	Hydrophilic surface: 123.102

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

MMs01078676
CHEMSTAR-ZINC01470684