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ACROSORGANICS-ZINC00331733

MMsINC code: MMs00006708

Type: Neutral
Formula: C₁₀H₇NO₂

SMILES:

OC(=O)c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7816 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.171 g/mol	logS: -1.94282	SlogP: 1.933	Reactive groups: 0

Topological Properties
Globularity: 1.55841e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09868	Sterimol/B3: 2.49217
Sterimol/B4: 6.56858	Sterimol/L: 10.8039

Surface and Volume Properties
Accessible surface: 345.454	Positive charged surface: 205.462	Negative charged surface: 134.456	Volume: 161.375
Hydrophobic surface: 242.825	Hydrophilic surface: 102.629

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

MMs00006709
ACROSORGANICS-ZINC00331733