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ALFAAESAR-ZINC00158608

MMsINC code: MMs00020371

Type: Neutral
Formula: C₁₀H₇NO₂

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6492 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.171 g/mol	logS: -2.12694	SlogP: 1.933	Reactive groups: 0

Topological Properties
Globularity: 1.18076e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09914	Sterimol/B3: 2.98238
Sterimol/B4: 5.35078	Sterimol/L: 12.0797

Surface and Volume Properties
Accessible surface: 354.737	Positive charged surface: 195.363	Negative charged surface: 148.303	Volume: 162.375
Hydrophobic surface: 236.634	Hydrophilic surface: 118.103

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00020372
ALFAAESAR-ZINC00158608