MMsINC Database Search


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MMsINC code: MMs02827492

Type: Neutral
Formula: C₉H₉N₂+

SMILES:

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

InChI:

InChI=1/C9H9N2/c10-11-6-5-8-3-1-2-4-9(8)7-11/h1-7H,10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.03 kcal/mol

Physical Properties
Molecular Weight: 145.185 g/mol	logS: -1.96016	SlogP: 0.8411	Reactive groups: 0

Topological Properties
Globularity: 1.75643e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09847	Sterimol/B3: 3.88553
Sterimol/B4: 4.39814	Sterimol/L: 10.7886

Surface and Volume Properties
Accessible surface: 331.737	Positive charged surface: 213.805	Negative charged surface: 106.86	Volume: 151.75
Hydrophobic surface: 231.435	Hydrophilic surface: 100.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.