MMsINC Database Search


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MMsINC code: MMs00123716

Type: Tautomer
Formula: C₁₆H₁₂N₃+

SMILES:

[nH+]1c2c([nH]c1-c1nc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C16H11N3/c1-2-6-12-11(5-1)9-10-15(17-12)16-18-13-7-3-4-8-14(13)19-16/h1-10H,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6884 kcal/mol

Physical Properties
Molecular Weight: 246.293 g/mol	logS: -5.02319	SlogP: 3.1972	Reactive groups: 0

Topological Properties
Globularity: 4.00611e-09	Sterimol/B1: 2.09706	Sterimol/B2: 2.0975	Sterimol/B3: 3.83627
Sterimol/B4: 4.72974	Sterimol/L: 15.9658

Surface and Volume Properties
Accessible surface: 471.149	Positive charged surface: 275.369	Negative charged surface: 190.245	Volume: 244.125
Hydrophobic surface: 384.696	Hydrophilic surface: 86.453

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:

MMs00123715
ASINEX-ZINC00357198