MMsINC Database Search


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MMsINC code: MMs03246261

Type: Neutral
Formula: C₇H₁₁N₂+

SMILES:

[n+]1(cc(NC)ccc1)C

InChI:

InChI=1/C7H11N2/c1-8-7-4-3-5-9(2)6-7/h3-6,8H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.213 kcal/mol

Physical Properties
Molecular Weight: 123.179 g/mol	logS: 0.20718	SlogP: 0.912	Reactive groups: 0

Topological Properties
Globularity: 0.028314	Sterimol/B1: 2.37426	Sterimol/B2: 2.5115	Sterimol/B3: 3.09932
Sterimol/B4: 4.75211	Sterimol/L: 10.6225

Surface and Volume Properties
Accessible surface: 324.253	Positive charged surface: 287.174	Negative charged surface: 37.0789	Volume: 136.625
Hydrophobic surface: 242.608	Hydrophilic surface: 81.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.