MMsINC Database Search


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MMsINC code: MMs02670498

Type: Neutral
Formula: C₁₄H₁₂N₃+

SMILES:

[n+]1(Nc2ncccc2)cc2c(cccc2)cc1

InChI:

InChI=1/C14H12N3/c1-2-6-13-11-17(10-8-12(13)5-1)16-14-7-3-4-9-15-14/h1-11H,(H,15,16)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1744 kcal/mol

Physical Properties
Molecular Weight: 222.271 g/mol	logS: -2.44851	SlogP: 2.3975	Reactive groups: 0

Topological Properties
Globularity: 0.0261004	Sterimol/B1: 2.64981	Sterimol/B2: 2.95941	Sterimol/B3: 3.2932
Sterimol/B4: 4.5431	Sterimol/L: 14.4478

Surface and Volume Properties
Accessible surface: 446.722	Positive charged surface: 284.1	Negative charged surface: 151.807	Volume: 221.625
Hydrophobic surface: 384.856	Hydrophilic surface: 61.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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: no related molecules available.