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MMsINC code: MMs00138203

Type: Ionized
Formula: C₉H₇N₂O₂-

SMILES:

O=C([O-])Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C9H8N2O2/c12-9(13)5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5992 kcal/mol

Physical Properties
Molecular Weight: 175.167 g/mol	logS: -1.92772	SlogP: -0.14473	Reactive groups: 0

Topological Properties
Globularity: 0.0175231	Sterimol/B1: 2.57391	Sterimol/B2: 2.71343	Sterimol/B3: 3.11102
Sterimol/B4: 4.82236	Sterimol/L: 12.1594

Surface and Volume Properties
Accessible surface: 353.259	Positive charged surface: 179.947	Negative charged surface: 173.312	Volume: 158.875
Hydrophobic surface: 232.813	Hydrophilic surface: 120.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00138202
ASINEX-ZINC00529791