MMsINC Database Search


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MMsINC code: MMs00840887

Type: Neutral
Formula: C₁₅H₁₂N₂O₃

SMILES:

O(CC)c1ccc(N2C(=O)c3c(nccc3)C2=O)cc1

InChI:

InChI=1/C15H12N2O3/c1-2-20-11-7-5-10(6-8-11)17-14(18)12-4-3-9-16-13(12)15(17)19/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4019 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -3.03096	SlogP: 2.2809	Reactive groups: 0

Topological Properties
Globularity: 0.00562716	Sterimol/B1: 2.37453	Sterimol/B2: 2.3764	Sterimol/B3: 3.73545
Sterimol/B4: 4.43894	Sterimol/L: 16.7835

Surface and Volume Properties
Accessible surface: 482.978	Positive charged surface: 294.074	Negative charged surface: 188.905	Volume: 245
Hydrophobic surface: 355.019	Hydrophilic surface: 127.959

Pharmacophoric Properties
Hydrogen bond donors: 0	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.