MMsINC Database Search


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MMsINC code: MMs00487967

Type: Neutral
Formula: C₁₁H₁₂N₃+

SMILES:

[nH+]1ccc(Nc2ccccc2)cc1N

InChI:

InChI=1/C11H11N3/c12-11-8-10(6-7-13-11)14-9-4-2-1-3-5-9/h1-8H,(H3,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4127 kcal/mol

Physical Properties
Molecular Weight: 186.238 g/mol	logS: -1.75481	SlogP: 1.8265	Reactive groups: 0

Topological Properties
Globularity: 0.040471	Sterimol/B1: 2.60967	Sterimol/B2: 3.02966	Sterimol/B3: 3.76141
Sterimol/B4: 4.08815	Sterimol/L: 13.5162

Surface and Volume Properties
Accessible surface: 409.789	Positive charged surface: 282.945	Negative charged surface: 126.843	Volume: 193
Hydrophobic surface: 273.299	Hydrophilic surface: 136.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00487968
CHEMBLOCK-ZINC00039067