MMsINC Database Search


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MMsINC code: MMs02214255

Type: Neutral
Formula: C₁₆H₁₀N₂O₂

SMILES:

O=C/1c2c(N\C\1=C\1/c3c(NC/1=O)cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.038 kcal/mol

Physical Properties
Molecular Weight: 262.268 g/mol	logS: -4.33488	SlogP: 2.6582	Reactive groups: 1

Topological Properties
Globularity: 0.0014813	Sterimol/B1: 2.11595	Sterimol/B2: 2.36004	Sterimol/B3: 2.55867
Sterimol/B4: 7.00163	Sterimol/L: 14.6107

Surface and Volume Properties
Accessible surface: 450.527	Positive charged surface: 256.186	Negative charged surface: 194.341	Volume: 239.75
Hydrophobic surface: 332.039	Hydrophilic surface: 118.488

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.