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AURORAFEINCHEMIE-ZINC02540030

MMsINC code: MMs00453838

Type: Tautomer
Formula: C₈H₁₂N₂

SMILES:

Nc1cc(ccc1)C(N)C

InChI:

InChI=1/C8H12N2/c1-6(9)7-3-2-4-8(10)5-7/h2-6H,9-10H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5343 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: 0.101846	Sterimol/B1: 2.10059	Sterimol/B2: 2.80882	Sterimol/B3: 4.21344
Sterimol/B4: 5.07326	Sterimol/L: 10.2271

Surface and Volume Properties
Accessible surface: 338.961	Positive charged surface: 227.563	Negative charged surface: 111.398	Volume: 149.25
Hydrophobic surface: 200.754	Hydrophilic surface: 138.207

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:

MMs00453837
AURORAFEINCHEMIE-ZINC02540030