MMsINC Database Search


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MMsINC code: MMs03542493

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

o1c(cnc1NC(OCc1ccccc1)=O)-c1ccccc1

InChI:

InChI=1/C17H14N2O3/c20-17(21-12-13-7-3-1-4-8-13)19-16-18-11-15(22-16)14-9-5-2-6-10-14/h1-11H,12H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5648 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -5.24314	SlogP: 4.3567	Reactive groups: 0

Topological Properties
Globularity: 0.0258933	Sterimol/B1: 3.347	Sterimol/B2: 3.61714	Sterimol/B3: 3.61886
Sterimol/B4: 4.91478	Sterimol/L: 19.6777

Surface and Volume Properties
Accessible surface: 565.532	Positive charged surface: 339.777	Negative charged surface: 225.755	Volume: 281.5
Hydrophobic surface: 459.567	Hydrophilic surface: 105.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.