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AURORAFEINCHEMIE-ZINC06732180

MMsINC code: MMs00480209

Type: Tautomer
Formula: C₈H₁₂N₂

SMILES:

Nc1ccc(cc1)C(N)C

InChI:

InChI=1/C8H12N2/c1-6(9)7-2-4-8(10)5-3-7/h2-6H,9-10H2,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7946 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.09789	SlogP: 1.384	Reactive groups: 0

Topological Properties
Globularity: 0.118931	Sterimol/B1: 2.03145	Sterimol/B2: 3.4183	Sterimol/B3: 3.93779
Sterimol/B4: 4.35305	Sterimol/L: 10.7639

Surface and Volume Properties
Accessible surface: 338.076	Positive charged surface: 236.887	Negative charged surface: 101.188	Volume: 147.25
Hydrophobic surface: 200.041	Hydrophilic surface: 138.035

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00480208
AURORAFEINCHEMIE-ZINC06732180