MMsINC Database Search


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MMsINC code: MMs00096578

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

OC(C)c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C12H16N2O/c1-3-8-14-11-7-5-4-6-10(11)13-12(14)9(2)15/h4-7,9,15H,3,8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4555 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.15762	SlogP: 2.8615	Reactive groups: 0

Topological Properties
Globularity: 0.101844	Sterimol/B1: 2.313	Sterimol/B2: 2.72737	Sterimol/B3: 3.34028
Sterimol/B4: 7.73645	Sterimol/L: 11.5425

Surface and Volume Properties
Accessible surface: 425.966	Positive charged surface: 270.259	Negative charged surface: 155.707	Volume: 215
Hydrophobic surface: 315.384	Hydrophilic surface: 110.582

Pharmacophoric Properties
Hydrogen bond donors: 1	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.