MMsINC Database Search


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MMsINC code: MMs00008994

Type: Neutral
Formula: C₈H₅NO₂

SMILES:

O=C1c2c(NC1=O)cccc2

InChI:

InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3885 kcal/mol

Physical Properties
Molecular Weight: 147.133 g/mol	logS: -2.04072	SlogP: 0.8214	Reactive groups: 0

Topological Properties
Globularity: 2.2805e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09909	Sterimol/B3: 3.36926
Sterimol/B4: 4.63376	Sterimol/L: 9.99835

Surface and Volume Properties
Accessible surface: 309.794	Positive charged surface: 154.521	Negative charged surface: 155.273	Volume: 130.75
Hydrophobic surface: 174.073	Hydrophilic surface: 135.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.