MMsINC Database Search


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MMsINC code: MMs03817416

Type: Neutral
Formula: C₇H₁₁N₂+

SMILES:

[n+]1(ccc(N)cc1)CC

InChI:

InChI=1/C7H10N2/c1-2-9-5-3-7(8)4-6-9/h3-6,8H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.085 kcal/mol

Physical Properties
Molecular Weight: 123.179 g/mol	logS: -0.04445	SlogP: 0.8426	Reactive groups: 0

Topological Properties
Globularity: 0.0752245	Sterimol/B1: 2.04995	Sterimol/B2: 3.39671	Sterimol/B3: 3.6299
Sterimol/B4: 3.63008	Sterimol/L: 10.7575

Surface and Volume Properties
Accessible surface: 316.471	Positive charged surface: 245.32	Negative charged surface: 71.1507	Volume: 135.125
Hydrophobic surface: 197.609	Hydrophilic surface: 118.862

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.