MMsINC Database Search


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MMsINC code: MMs02710975

Type: Neutral
Formula: C₁₆H₁₀N₂O₃

SMILES:

O(c1cc(C#N)c(cc1)C#N)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H10N2O3/c1-20-16(19)11-2-5-14(6-3-11)21-15-7-4-12(9-17)13(8-15)10-18/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9822 kcal/mol

Physical Properties
Molecular Weight: 278.267 g/mol	logS: -4.25118	SlogP: 3.00887	Reactive groups: 0

Topological Properties
Globularity: 0.0762791	Sterimol/B1: 2.97606	Sterimol/B2: 3.87982	Sterimol/B3: 4.75026
Sterimol/B4: 5.17375	Sterimol/L: 17.127

Surface and Volume Properties
Accessible surface: 522.681	Positive charged surface: 292.949	Negative charged surface: 229.732	Volume: 261.125
Hydrophobic surface: 338.769	Hydrophilic surface: 183.912

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.