MMsINC Database Search


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MMsINC code: MMs02019975

Type: Neutral
Formula: C₁₈H₁₂N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1NC(=O)c1occc1)cccc2

InChI:

InChI=1/C18H12N2O3/c21-17(16-10-5-11-22-16)19-13-7-2-1-6-12(13)18-20-14-8-3-4-9-15(14)23-18/h1-11H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.395 kcal/mol

Physical Properties
Molecular Weight: 304.305 g/mol	logS: -6.42211	SlogP: 4.3401	Reactive groups: 0

Topological Properties
Globularity: 0.00970996	Sterimol/B1: 2.52864	Sterimol/B2: 2.53978	Sterimol/B3: 2.56285
Sterimol/B4: 10.3673	Sterimol/L: 14.0987

Surface and Volume Properties
Accessible surface: 535.851	Positive charged surface: 282.882	Negative charged surface: 252.969	Volume: 281.25
Hydrophobic surface: 465.526	Hydrophilic surface: 70.325

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.