MMsINC Database Search


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MMsINC code: MMs00848219

Type: Tautomer
Formula: C₁₂H₁₃N₂+

SMILES:

[nH+]1ccc(NCc2ccccc2)cc1

InChI:

InChI=1/C12H12N2/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12/h1-9H,10H2,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5925 kcal/mol

Physical Properties
Molecular Weight: 185.25 g/mol	logS: -1.66671	SlogP: 2.3792	Reactive groups: 0

Topological Properties
Globularity: 0.0882263	Sterimol/B1: 3.37524	Sterimol/B2: 3.64308	Sterimol/B3: 3.64459
Sterimol/B4: 3.90535	Sterimol/L: 13.9513

Surface and Volume Properties
Accessible surface: 420.2	Positive charged surface: 297.287	Negative charged surface: 122.913	Volume: 203.625
Hydrophobic surface: 332.25	Hydrophilic surface: 87.95

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00848218
CHEMDIV-ZINC00265744