MMsINC Database Search


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MMsINC code: MMs00069852

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C17H12N2O3/c20-16(12-7-1-2-8-13(12)17(21)22)19-14-9-3-5-11-6-4-10-18-15(11)14/h1-10H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0861 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -3.91281	SlogP: 3.1853	Reactive groups: 0

Topological Properties
Globularity: 0.143871	Sterimol/B1: 2.36496	Sterimol/B2: 3.59736	Sterimol/B3: 5.8968
Sterimol/B4: 6.27174	Sterimol/L: 14.6595

Surface and Volume Properties
Accessible surface: 512.934	Positive charged surface: 301.934	Negative charged surface: 205.257	Volume: 266.875
Hydrophobic surface: 387.278	Hydrophilic surface: 125.656

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00069853
ASINEX-ZINC00074780