MMsINC Database Search


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MMsINC code: MMs00063518

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2nc3c(n2C)cccc3)=C1C

InChI:

InChI=1/C18H14N2O3/c1-10-16(17(22)12-8-7-11(21)9-15(12)23-10)18-19-13-5-3-4-6-14(13)20(18)2/h3-9,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2958 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -4.34902	SlogP: 3.6444	Reactive groups: 1

Topological Properties
Globularity: 0.0452752	Sterimol/B1: 2.32605	Sterimol/B2: 2.59267	Sterimol/B3: 3.94599
Sterimol/B4: 6.92669	Sterimol/L: 16.4386

Surface and Volume Properties
Accessible surface: 520.144	Positive charged surface: 304.838	Negative charged surface: 215.306	Volume: 283.5
Hydrophobic surface: 432.923	Hydrophilic surface: 87.221

Pharmacophoric Properties
Hydrogen bond donors: 1	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.