MMsINC Database Search


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MMsINC code: MMs00286460

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O(C)c1ccc(NC(=O)C(=O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C17H14N2O3/c1-22-12-8-6-11(7-9-12)19-17(21)16(20)14-10-18-15-5-3-2-4-13(14)15/h2-10,18H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4333 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.0265	SlogP: 2.9979	Reactive groups: 0

Topological Properties
Globularity: 0.011105	Sterimol/B1: 2.53486	Sterimol/B2: 3.142	Sterimol/B3: 3.98526
Sterimol/B4: 4.05329	Sterimol/L: 18.9529

Surface and Volume Properties
Accessible surface: 534.663	Positive charged surface: 314.902	Negative charged surface: 214.34	Volume: 275
Hydrophobic surface: 408.572	Hydrophilic surface: 126.091

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.