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ALFAAESAR-ZINC00158608

MMsINC code: MMs00020372

Type: Ionized
Formula: C₁₀H₆NO₂-

SMILES:

O=C([O-])c1ncc2c(c1)cccc2

InChI:

InChI=1/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1253 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.163 g/mol	logS: -2.38739	SlogP: 0.5983	Reactive groups: 0

Topological Properties
Globularity: 1.13772e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09779	Sterimol/B3: 2.90978
Sterimol/B4: 5.4542	Sterimol/L: 11.7477

Surface and Volume Properties
Accessible surface: 349.47	Positive charged surface: 166.252	Negative charged surface: 172.147	Volume: 161
Hydrophobic surface: 244.013	Hydrophilic surface: 105.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00020371
ALFAAESAR-ZINC00158608