MMsINC Database Search


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MMsINC code: MMs00594699

Type: Neutral
Formula: C₁₂H₈N₂O₂

SMILES:

O(C(=O)C)c1c2nc(ccc2ccc1)C#N

InChI:

InChI=1/C12H8N2O2/c1-8(15)16-11-4-2-3-9-5-6-10(7-13)14-12(9)11/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.167 kcal/mol

Physical Properties
Molecular Weight: 212.208 g/mol	logS: -2.83079	SlogP: 2.03178	Reactive groups: 0

Topological Properties
Globularity: 0.0369397	Sterimol/B1: 2.67204	Sterimol/B2: 3.07283	Sterimol/B3: 5.72043
Sterimol/B4: 6.17439	Sterimol/L: 11.3955

Surface and Volume Properties
Accessible surface: 421.808	Positive charged surface: 218.135	Negative charged surface: 198.385	Volume: 197.75
Hydrophobic surface: 283.108	Hydrophilic surface: 138.7

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.