MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03032284

Type: Neutral
Formula: C₁₄H₉NO₃

SMILES:

O1c2c(cc(cc2)C(=O)C)C(=O)c2cccnc12

InChI:

InChI=1/C14H9NO3/c1-8(16)9-4-5-12-11(7-9)13(17)10-3-2-6-15-14(10)18-12/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6027 kcal/mol

Physical Properties
Molecular Weight: 239.23 g/mol	logS: -3.37203	SlogP: 2.6209	Reactive groups: 0

Topological Properties
Globularity: 0.00873391	Sterimol/B1: 2.36589	Sterimol/B2: 2.55076	Sterimol/B3: 4.16071
Sterimol/B4: 4.32502	Sterimol/L: 14.609

Surface and Volume Properties
Accessible surface: 429.023	Positive charged surface: 243.359	Negative charged surface: 185.664	Volume: 217.375
Hydrophobic surface: 321.192	Hydrophilic surface: 107.831

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.