MMsINC Database Search


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MMsINC code: MMs00049155

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(C(=O)c1n2c(nc1-c1ccccc1)C=CC=C2)CC

InChI:

InChI=1/C16H14N2O2/c1-2-20-16(19)15-14(12-8-4-3-5-9-12)17-13-10-6-7-11-18(13)15/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9944 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.87276	SlogP: 3.2243	Reactive groups: 0

Topological Properties
Globularity: 0.0448725	Sterimol/B1: 2.57002	Sterimol/B2: 2.61956	Sterimol/B3: 3.11037
Sterimol/B4: 9.62399	Sterimol/L: 13.3429

Surface and Volume Properties
Accessible surface: 497.811	Positive charged surface: 295.753	Negative charged surface: 202.058	Volume: 260.25
Hydrophobic surface: 436.643	Hydrophilic surface: 61.168

Pharmacophoric Properties
Hydrogen bond donors: 0	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.