MMsINC Database Search


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MMsINC code: MMs01728302

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

OC(C)c1c(nc2c(cccc2)c1N)C

InChI:

InChI=1/C12H14N2O/c1-7-11(8(2)15)12(13)9-5-3-4-6-10(9)14-7/h3-6,8,15H,1-2H3,(H2,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4103 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.10592	SlogP: 2.27422	Reactive groups: 0

Topological Properties
Globularity: 0.0668369	Sterimol/B1: 2.39321	Sterimol/B2: 2.92934	Sterimol/B3: 3.46644
Sterimol/B4: 6.70282	Sterimol/L: 11.9324

Surface and Volume Properties
Accessible surface: 402.837	Positive charged surface: 253.09	Negative charged surface: 144.479	Volume: 201.375
Hydrophobic surface: 290.409	Hydrophilic surface: 112.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.