MMsINC Database Search


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MMsINC code: MMs01330108

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O=C1Nc2c(N(C1)C(OCc1ccccc1)=O)cccc2

InChI:

InChI=1/C16H14N2O3/c19-15-10-18(14-9-5-4-8-13(14)17-15)16(20)21-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0832 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.67663	SlogP: 3.0483	Reactive groups: 0

Topological Properties
Globularity: 0.0554056	Sterimol/B1: 3.38746	Sterimol/B2: 3.82283	Sterimol/B3: 4.88511
Sterimol/B4: 4.91963	Sterimol/L: 16.1662

Surface and Volume Properties
Accessible surface: 518.616	Positive charged surface: 304.625	Negative charged surface: 213.992	Volume: 261.875
Hydrophobic surface: 404.368	Hydrophilic surface: 114.248

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.