MMsINC Database Search


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MMsINC code: MMs00274304

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

OC(=O)c1cc(nc2c1cccc2C)-c1cccnc1

InChI:

InChI=1/C16H12N2O2/c1-10-4-2-6-12-13(16(19)20)8-14(18-15(10)12)11-5-3-7-17-9-11/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3058 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.24033	SlogP: 3.30342	Reactive groups: 0

Topological Properties
Globularity: 0.00564399	Sterimol/B1: 2.0992	Sterimol/B2: 2.19302	Sterimol/B3: 2.51203
Sterimol/B4: 9.59784	Sterimol/L: 14.1811

Surface and Volume Properties
Accessible surface: 468.791	Positive charged surface: 280.327	Negative charged surface: 177.562	Volume: 250.75
Hydrophobic surface: 348.748	Hydrophilic surface: 120.043

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

MMs00274305
ASINEX-ZINC02521461