MMsINC Database Search


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MMsINC code: MMs01289783

Type: Neutral
Formula: C₉H₉N₂+

SMILES:

[n+]12c(nccc1)cc(cc2)C

InChI:

InChI=1/C9H9N2/c1-8-3-6-11-5-2-4-10-9(11)7-8/h2-7H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1425 kcal/mol

Physical Properties
Molecular Weight: 145.185 g/mol	logS: -2.35546	SlogP: 1.12872	Reactive groups: 0

Topological Properties
Globularity: 0.0129945	Sterimol/B1: 2.1032	Sterimol/B2: 2.51226	Sterimol/B3: 3.1229
Sterimol/B4: 4.55882	Sterimol/L: 10.9611

Surface and Volume Properties
Accessible surface: 334.489	Positive charged surface: 242.353	Negative charged surface: 92.136	Volume: 150.125
Hydrophobic surface: 275.623	Hydrophilic surface: 58.866

Pharmacophoric Properties
Hydrogen bond donors: 0	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.