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MMsINC code: MMs02254714

Type: Neutral
Formula: C₁₂H₉NO₃

SMILES:

OC(=O)c1c2c(nc(C=O)c1C)cccc2

InChI:

InChI=1/C12H9NO3/c1-7-10(6-14)13-9-5-3-2-4-8(9)11(7)12(15)16/h2-6H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9644 kcal/mol

Physical Properties
Molecular Weight: 215.208 g/mol	logS: -2.26232	SlogP: 2.05392	Reactive groups: 1

Topological Properties
Globularity: 0.0335168	Sterimol/B1: 2.83235	Sterimol/B2: 2.90513	Sterimol/B3: 4.83854
Sterimol/B4: 5.75798	Sterimol/L: 10.9649

Surface and Volume Properties
Accessible surface: 397.375	Positive charged surface: 207.773	Negative charged surface: 184.565	Volume: 194.625
Hydrophobic surface: 227.873	Hydrophilic surface: 169.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02254715
NCID-ZINC01601860