MMsINC Database Search


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MMsINC code: MMs02383979

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

OC(=O)C(Cc1c2c([nH]c1)cccc2)C(=O)NO

InChI:

InChI=1/C12H12N2O4/c15-11(14-18)9(12(16)17)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,18H,5H2,(H,14,15)(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1932 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -1.54408	SlogP: 0.91657	Reactive groups: 0

Topological Properties
Globularity: 0.100484	Sterimol/B1: 2.55181	Sterimol/B2: 3.24107	Sterimol/B3: 3.7084
Sterimol/B4: 6.33454	Sterimol/L: 13.644

Surface and Volume Properties
Accessible surface: 443.248	Positive charged surface: 256.45	Negative charged surface: 182.617	Volume: 220.875
Hydrophobic surface: 217.153	Hydrophilic surface: 226.095

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02383980
NCID-ZINC04362771