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IFLAB-ZINC01734290

MMsINC code: MMs01985299

Type: Tautomer
Formula: C₇H₁₁N₂+

SMILES:

[nH+]1c2CCCCc2[nH]c1

InChI:

InChI=1/C7H10N2/c1-2-4-7-6(3-1)8-5-9-7/h5H,1-4H2,(H,8,9)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6705 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 123.179 g/mol	logS: -0.89299	SlogP: 0.70754	Reactive groups: 0

Topological Properties
Globularity: 0.103358	Sterimol/B1: 2.89232	Sterimol/B2: 2.89253	Sterimol/B3: 3.88483
Sterimol/B4: 3.88543	Sterimol/L: 9.51177

Surface and Volume Properties
Accessible surface: 309.631	Positive charged surface: 288.475	Negative charged surface: 21.1558	Volume: 131.625
Hydrophobic surface: 218.328	Hydrophilic surface: 91.303

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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Parent related molecule:

MMs01985298
IFLAB-ZINC01734290