MMsINC Database Search


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MMsINC code: MMs02435843

Type: Neutral
Formula: C₉H₅NO₂

SMILES:

o1c2c(cc1C#N)c(O)ccc2

InChI:

InChI=1/C9H5NO2/c10-5-6-4-7-8(11)2-1-3-9(7)12-6/h1-4,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4887 kcal/mol

Physical Properties
Molecular Weight: 159.144 g/mol	logS: -2.97211	SlogP: 2.01008	Reactive groups: 0

Topological Properties
Globularity: 0.00640764	Sterimol/B1: 2.15654	Sterimol/B2: 2.22347	Sterimol/B3: 3.23257
Sterimol/B4: 5.24435	Sterimol/L: 11.4931

Surface and Volume Properties
Accessible surface: 337.62	Positive charged surface: 178.873	Negative charged surface: 152.904	Volume: 144.875
Hydrophobic surface: 191.262	Hydrophilic surface: 146.358

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.