MMsINC Database Search


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MMsINC code: MMs02346092

Type: Neutral
Formula: C₈H₁₁N₂+

SMILES:

[n+]12CCCNc1cccc2

InChI:

InChI=1/C8H10N2/c1-2-6-10-7-3-5-9-8(10)4-1/h1-2,4,6H,3,5,7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7336 kcal/mol

Physical Properties
Molecular Weight: 135.19 g/mol	logS: -0.45469	SlogP: 1.0561	Reactive groups: 0

Topological Properties
Globularity: 0.0674012	Sterimol/B1: 2.88869	Sterimol/B2: 2.94532	Sterimol/B3: 3.28263
Sterimol/B4: 4.5516	Sterimol/L: 9.72903

Surface and Volume Properties
Accessible surface: 324.277	Positive charged surface: 254.879	Negative charged surface: 69.3979	Volume: 143.875
Hydrophobic surface: 255.963	Hydrophilic surface: 68.314

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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Ions/Tautomers related molecules: no related molecules available.