MMsINC Database Search


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MMsINC code: MMs03805432

Type: Neutral
Formula: C₁₉H₁₂N₂O₃

SMILES:

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

InChI:

InChI=1/C19H12N2O3/c22-11(9-14-12-5-1-3-7-16(12)20-18(14)23)10-15-13-6-2-4-8-17(13)21-19(15)24/h1-10H,(H,20,23)(H,21,24)/b14-9-,15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.044 kcal/mol

Physical Properties
Molecular Weight: 316.316 g/mol	logS: -5.19037	SlogP: 2.6269	Reactive groups: 1

Topological Properties
Globularity: 0.0171035	Sterimol/B1: 2.12615	Sterimol/B2: 3.49137	Sterimol/B3: 4.17556
Sterimol/B4: 5.7443	Sterimol/L: 16.7708

Surface and Volume Properties
Accessible surface: 537.759	Positive charged surface: 290.837	Negative charged surface: 246.922	Volume: 288.75
Hydrophobic surface: 383.312	Hydrophilic surface: 154.447

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.