MMsINC Database Search


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MMsINC code: MMs02192087

Type: Neutral
Formula: C₁₆H₁₀N₂O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C16H10N2O2/c19-15-13(9-5-1-3-7-11(9)17-15)14-10-6-2-4-8-12(10)18-16(14)20/h1-8H,(H,17,19)(H,18,20)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8149 kcal/mol

Physical Properties
Molecular Weight: 262.268 g/mol	logS: -4.3532	SlogP: 2.5016	Reactive groups: 0

Topological Properties
Globularity: 0.00597127	Sterimol/B1: 2.097	Sterimol/B2: 2.58336	Sterimol/B3: 2.96815
Sterimol/B4: 5.85212	Sterimol/L: 14.54

Surface and Volume Properties
Accessible surface: 445.764	Positive charged surface: 248.928	Negative charged surface: 196.836	Volume: 237.875
Hydrophobic surface: 318.441	Hydrophilic surface: 127.323

Pharmacophoric Properties
Hydrogen bond donors: 2	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.