MMsINC Database Search


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MMsINC code: MMs03020587

Type: Neutral
Formula: C₁₀H₇NO₂

SMILES:

o1c2c(cc1C#N)c(OC)ccc2

InChI:

InChI=1/C10H7NO2/c1-12-9-3-2-4-10-8(9)5-7(6-11)13-10/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9931 kcal/mol

Physical Properties
Molecular Weight: 173.171 g/mol	logS: -3.38444	SlogP: 2.31308	Reactive groups: 0

Topological Properties
Globularity: 0.0130723	Sterimol/B1: 2.3725	Sterimol/B2: 2.37661	Sterimol/B3: 2.51823
Sterimol/B4: 6.2052	Sterimol/L: 11.9504

Surface and Volume Properties
Accessible surface: 368.613	Positive charged surface: 226.699	Negative charged surface: 135.649	Volume: 164.75
Hydrophobic surface: 263.695	Hydrophilic surface: 104.918

Pharmacophoric Properties
Hydrogen bond donors: 0	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.