MMsINC Database Search


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MMsINC code: MMs01005525

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O(C)c1cc(N2C(O)c3ncccc3C2=O)ccc1

InChI:

InChI=1/C14H12N2O3/c1-19-10-5-2-4-9(8-10)16-13(17)11-6-3-7-15-12(11)14(16)18/h2-8,14,18H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1001 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -1.99463	SlogP: 1.837	Reactive groups: 0

Topological Properties
Globularity: 0.012204	Sterimol/B1: 2.61128	Sterimol/B2: 2.7026	Sterimol/B3: 2.96053
Sterimol/B4: 5.64482	Sterimol/L: 15.0037

Surface and Volume Properties
Accessible surface: 463.747	Positive charged surface: 309.212	Negative charged surface: 154.535	Volume: 233.75
Hydrophobic surface: 366.884	Hydrophilic surface: 96.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.