MMsINC Database Search


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MMsINC code: MMs02213585

Type: Neutral
Formula: C₁₂H₆N₂O₂

SMILES:

Oc1c2c(cccc2)c(O)c(C#N)c1C#N

InChI:

InChI=1/C12H6N2O2/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-4,15-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0744 kcal/mol

Physical Properties
Molecular Weight: 210.192 g/mol	logS: -3.24072	SlogP: 1.99437	Reactive groups: 0

Topological Properties
Globularity: 0.00917207	Sterimol/B1: 2.15245	Sterimol/B2: 2.25865	Sterimol/B3: 3.85382
Sterimol/B4: 5.2415	Sterimol/L: 11.4084

Surface and Volume Properties
Accessible surface: 395.276	Positive charged surface: 188.021	Negative charged surface: 196.183	Volume: 191
Hydrophobic surface: 180.949	Hydrophilic surface: 214.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.