MMsINC Database Search


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MMsINC code: MMs02675758

Type: Neutral
Formula: C₁₃H₉NO₃

SMILES:

OC(=O)c1ccncc1C(=O)c1ccccc1

InChI:

InChI=1/C13H9NO3/c15-12(9-4-2-1-3-5-9)11-8-14-7-6-10(11)13(16)17/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2442 kcal/mol

Physical Properties
Molecular Weight: 227.219 g/mol	logS: -2.16895	SlogP: 2.0108	Reactive groups: 0

Topological Properties
Globularity: 0.198565	Sterimol/B1: 3.19809	Sterimol/B2: 4.49811	Sterimol/B3: 4.91849
Sterimol/B4: 5.16164	Sterimol/L: 12.2388

Surface and Volume Properties
Accessible surface: 414.082	Positive charged surface: 247.678	Negative charged surface: 166.405	Volume: 207.875
Hydrophobic surface: 290.522	Hydrophilic surface: 123.56

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

MMs02675759
PUBCHEM-ZINC00401320