MMsINC Database Search


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MMsINC code: MMs00965774

Type: Neutral
Formula: C₁₅H₁₂N₂O₃

SMILES:

O=C1N(Cc2c1c(ccc2)C(O)=O)Cc1ncccc1

InChI:

InChI=1/C15H12N2O3/c18-14-13-10(4-3-6-12(13)15(19)20)8-17(14)9-11-5-1-2-7-16-11/h1-7H,8-9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9377 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -2.1795	SlogP: 2.4686	Reactive groups: 0

Topological Properties
Globularity: 0.115482	Sterimol/B1: 2.89648	Sterimol/B2: 3.50344	Sterimol/B3: 4.61375
Sterimol/B4: 6.11656	Sterimol/L: 13.104

Surface and Volume Properties
Accessible surface: 476.16	Positive charged surface: 313.71	Negative charged surface: 162.45	Volume: 245.875
Hydrophobic surface: 346.538	Hydrophilic surface: 129.622

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

MMs00965775
CHEMDIV-ZINC04914321