MMsINC Database Search


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MMsINC code: MMs00627236

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

o1nc(nc1-c1cc(ccc1)C)-c1ccc(OC)cc1

InChI:

InChI=1/C16H14N2O2/c1-11-4-3-5-13(10-11)16-17-15(18-20-16)12-6-8-14(19-2)9-7-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3088 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -6.56187	SlogP: 3.72062	Reactive groups: 0

Topological Properties
Globularity: 0.0044051	Sterimol/B1: 2.37965	Sterimol/B2: 2.51249	Sterimol/B3: 3.47781
Sterimol/B4: 5.5498	Sterimol/L: 18.0015

Surface and Volume Properties
Accessible surface: 519.525	Positive charged surface: 309.2	Negative charged surface: 210.325	Volume: 259.875
Hydrophobic surface: 459.537	Hydrophilic surface: 59.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.