MMsINC Database Search


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MMsINC code: MMs02303253

Type: Neutral
Formula: C₉H₉N₂+

SMILES:

[n+]1(c2c(ncc1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6263 kcal/mol

Physical Properties
Molecular Weight: 145.185 g/mol	logS: -0.5537	SlogP: 1.4185	Reactive groups: 0

Topological Properties
Globularity: 0.0181082	Sterimol/B1: 2.10353	Sterimol/B2: 2.23277	Sterimol/B3: 2.51312
Sterimol/B4: 6.0404	Sterimol/L: 9.94573

Surface and Volume Properties
Accessible surface: 328.806	Positive charged surface: 245.283	Negative charged surface: 83.5229	Volume: 149.75
Hydrophobic surface: 259.622	Hydrophilic surface: 69.184

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.