MMsINC Database Search


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MMsINC code: MMs03322479

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

o1c2c(nc1C(OC(=O)NC)c1ccccc1)cccc2

InChI:

InChI=1/C16H14N2O3/c1-17-16(19)21-14(11-7-3-2-4-8-11)15-18-12-9-5-6-10-13(12)20-15/h2-10,14H,1H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8287 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.83756	SlogP: 3.3687	Reactive groups: 0

Topological Properties
Globularity: 0.147823	Sterimol/B1: 2.19534	Sterimol/B2: 3.80893	Sterimol/B3: 4.04616
Sterimol/B4: 9.23086	Sterimol/L: 14.5094

Surface and Volume Properties
Accessible surface: 537.359	Positive charged surface: 339.14	Negative charged surface: 198.219	Volume: 267
Hydrophobic surface: 443.63	Hydrophilic surface: 93.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.