MMsINC Database Search


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MMsINC code: MMs01534901

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

o1c2c(nc1C(N)CC(C)C)cccc2

InChI:

InChI=1/C12H16N2O/c1-8(2)7-9(13)12-14-10-5-3-4-6-11(10)15-12/h3-6,8-9H,7,13H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7357 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -3.07105	SlogP: 2.9692	Reactive groups: 0

Topological Properties
Globularity: 0.093374	Sterimol/B1: 2.36275	Sterimol/B2: 3.21771	Sterimol/B3: 4.69573
Sterimol/B4: 5.36847	Sterimol/L: 13.8714

Surface and Volume Properties
Accessible surface: 437.804	Positive charged surface: 291.278	Negative charged surface: 146.526	Volume: 212.375
Hydrophobic surface: 311.981	Hydrophilic surface: 125.823

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.