MMsINC Database Search


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MMsINC code: MMs00096880

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

OC(C)c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C16H16N2O/c1-12(19)16-17-14-9-5-6-10-15(14)18(16)11-13-7-3-2-4-8-13/h2-10,12,19H,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3264 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.39654	SlogP: 3.4998	Reactive groups: 0

Topological Properties
Globularity: 0.154027	Sterimol/B1: 2.30646	Sterimol/B2: 2.88026	Sterimol/B3: 4.52717
Sterimol/B4: 8.1556	Sterimol/L: 12.4932

Surface and Volume Properties
Accessible surface: 463.488	Positive charged surface: 270.967	Negative charged surface: 192.521	Volume: 256.25
Hydrophobic surface: 368.805	Hydrophilic surface: 94.683

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.