MMsINC Database Search


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MMsINC code: MMs02677217

Type: Neutral
Formula: C₇H₁₁N₂+

SMILES:

[n+]1(C)c(cccc1N)C

InChI:

InChI=1/C7H10N2/c1-6-4-3-5-7(8)9(6)2/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)=46.4424 kcal/mol

Physical Properties
Molecular Weight: 123.179 g/mol	logS: -0.34189	SlogP: 0.76092	Reactive groups: 0

Topological Properties
Globularity: 0.0476821	Sterimol/B1: 2.10181	Sterimol/B2: 2.50695	Sterimol/B3: 3.80831
Sterimol/B4: 4.88013	Sterimol/L: 9.08225

Surface and Volume Properties
Accessible surface: 307.405	Positive charged surface: 222.337	Negative charged surface: 85.0674	Volume: 133
Hydrophobic surface: 219.425	Hydrophilic surface: 87.98

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.