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NCID-ZINC01555251

MMsINC code: MMs02219005

Type: Tautomer
Formula: C₈H₁₂N₂

SMILES:

n1cc(CC)c(N)cc1C

InChI:

InChI=1/C8H12N2/c1-3-7-5-10-6(2)4-8(7)9/h4-5H,3H2,1-2H3,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8601 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -0.8367	SlogP: 1.53459	Reactive groups: 0

Topological Properties
Globularity: 0.0789425	Sterimol/B1: 2.06654	Sterimol/B2: 3.42464	Sterimol/B3: 3.53994
Sterimol/B4: 4.62616	Sterimol/L: 10.9381

Surface and Volume Properties
Accessible surface: 339.648	Positive charged surface: 244.009	Negative charged surface: 95.6397	Volume: 148.875
Hydrophobic surface: 256.882	Hydrophilic surface: 82.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs02219004
NCID-ZINC01555251