MMsINC Database Search


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MMsINC code: MMs00614572

Type: Neutral
Formula: C₇H₁₁N₂+

SMILES:

[n+]1(ccc(cc1N)C)C

InChI:

InChI=1/C7H10N2/c1-6-3-4-9(2)7(8)5-6/h3-5,8H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4335 kcal/mol

Physical Properties
Molecular Weight: 123.179 g/mol	logS: -0.50242	SlogP: 0.76092	Reactive groups: 0

Topological Properties
Globularity: 0.0323385	Sterimol/B1: 2.51208	Sterimol/B2: 2.51508	Sterimol/B3: 3.90626
Sterimol/B4: 4.14563	Sterimol/L: 9.59731

Surface and Volume Properties
Accessible surface: 319.137	Positive charged surface: 247.239	Negative charged surface: 71.8978	Volume: 136.75
Hydrophobic surface: 217.196	Hydrophilic surface: 101.941

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.