MMsINC Database Search


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MMsINC code: MMs01873082

Type: Neutral
Formula: C₁₆H₁₀N₂O₂

SMILES:

O=C1c2c(ccc3[nH]c(nc23)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H10N2O2/c1-8-17-12-7-6-11-13(14(12)18-8)16(20)10-5-3-2-4-9(10)15(11)19/h2-7H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8268 kcal/mol

Physical Properties
Molecular Weight: 262.268 g/mol	logS: -4.29699	SlogP: 2.64672	Reactive groups: 0

Topological Properties
Globularity: 0.00448354	Sterimol/B1: 2.09834	Sterimol/B2: 2.51198	Sterimol/B3: 2.64338
Sterimol/B4: 6.7688	Sterimol/L: 14.6046

Surface and Volume Properties
Accessible surface: 455.813	Positive charged surface: 265.047	Negative charged surface: 190.766	Volume: 239.125
Hydrophobic surface: 349.621	Hydrophilic surface: 106.192

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.