MMsINC Database Search


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MMsINC code: MMs00480675

Type: Neutral
Formula: C₁₄H₁₀N₂O₃

SMILES:

Oc1ccccc1-c1[nH]c2c(n1)cccc2C(O)=O

InChI:

InChI=1/C14H10N2O3/c17-11-7-2-1-4-8(11)13-15-10-6-3-5-9(14(18)19)12(10)16-13/h1-7,17H,(H,15,16)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.299 kcal/mol

Physical Properties
Molecular Weight: 254.245 g/mol	logS: -4.09769	SlogP: 2.6337	Reactive groups: 0

Topological Properties
Globularity: 0.00210087	Sterimol/B1: 2.1134	Sterimol/B2: 2.15752	Sterimol/B3: 2.92899
Sterimol/B4: 6.42274	Sterimol/L: 13.7828

Surface and Volume Properties
Accessible surface: 456.432	Positive charged surface: 257.078	Negative charged surface: 199.354	Volume: 229.25
Hydrophobic surface: 304.88	Hydrophilic surface: 151.552

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00480676
AURORAFEINCHEMIE-ZINC06740878