MMsINC Database Search


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MMsINC code: MMs00170270

Type: Tautomer
Formula: C₁₃H₁₂N₃+

SMILES:

[nH+]1c2cc(ccc2[nH]c1-c1ncccc1)C

InChI:

InChI=1/C13H11N3/c1-9-5-6-10-12(8-9)16-13(15-10)11-4-2-3-7-14-11/h2-8H,1H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9128 kcal/mol

Physical Properties
Molecular Weight: 210.26 g/mol	logS: -3.65043	SlogP: 2.35242	Reactive groups: 0

Topological Properties
Globularity: 0.00439541	Sterimol/B1: 2.12758	Sterimol/B2: 2.51851	Sterimol/B3: 2.84968
Sterimol/B4: 5.19237	Sterimol/L: 14.8677

Surface and Volume Properties
Accessible surface: 439.192	Positive charged surface: 287.559	Negative charged surface: 151.633	Volume: 212
Hydrophobic surface: 354.619	Hydrophilic surface: 84.573

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

search links for this molecule:

Parent related molecule:

MMs00170269
ASINEX-ZINC00801231