MMsINC Database Search


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MMsINC code: MMs00139099

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

OCc1nc2c(n1Cc1ccccc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4046 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.54325	SlogP: 3.41812	Reactive groups: 0

Topological Properties
Globularity: 0.146989	Sterimol/B1: 2.52216	Sterimol/B2: 2.8905	Sterimol/B3: 3.85817
Sterimol/B4: 8.27366	Sterimol/L: 12.6532

Surface and Volume Properties
Accessible surface: 462.519	Positive charged surface: 275.994	Negative charged surface: 186.525	Volume: 254.25
Hydrophobic surface: 367.243	Hydrophilic surface: 95.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.