MMsINC Database Search


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MMsINC code: MMs01243187

Type: Tautomer
Formula: C₁₇H₁₃N₂+

SMILES:

[nH+]1c2c([nH]c1-c1ccccc1)c1c(cc2)cccc1

InChI:

InChI=1/C17H12N2/c1-2-7-13(8-3-1)17-18-15-11-10-12-6-4-5-9-14(12)16(15)19-17/h1-11H,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7627 kcal/mol

Physical Properties
Molecular Weight: 245.305 g/mol	logS: -6.34373	SlogP: 3.8022	Reactive groups: 0

Topological Properties
Globularity: 0.0143226	Sterimol/B1: 2.61087	Sterimol/B2: 2.67146	Sterimol/B3: 4.05278
Sterimol/B4: 5.54775	Sterimol/L: 15.4108

Surface and Volume Properties
Accessible surface: 466.033	Positive charged surface: 270.383	Negative charged surface: 190.805	Volume: 249.25
Hydrophobic surface: 410.812	Hydrophilic surface: 55.221

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

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Parent related molecule:

MMs01243186
ENAMINE-ZINC01661350