MMsINC Database Search


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MMsINC code: MMs02289678

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O(C)c1cc(cc(OC)c1)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C16H14N2O3/c1-20-11-7-10(8-12(9-11)21-2)15-17-14-6-4-3-5-13(14)16(19)18-15/h3-9H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0321 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -4.06011	SlogP: 2.5255	Reactive groups: 0

Topological Properties
Globularity: 0.00588183	Sterimol/B1: 2.37434	Sterimol/B2: 2.37519	Sterimol/B3: 2.53724
Sterimol/B4: 7.37966	Sterimol/L: 15.3859

Surface and Volume Properties
Accessible surface: 514.731	Positive charged surface: 343.631	Negative charged surface: 171.1	Volume: 262
Hydrophobic surface: 419.773	Hydrophilic surface: 94.958

Pharmacophoric Properties
Hydrogen bond donors: 1	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.