MMsINC Database Search


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MMsINC code: MMs00587692

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O(C)c1c(OC)c(OC)ccc1C=C(C#N)C#N

InChI:

InChI=1/C13H12N2O3/c1-16-11-5-4-10(6-9(7-14)8-15)12(17-2)13(11)18-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0656 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.77973	SlogP: 2.14297	Reactive groups: 0

Topological Properties
Globularity: 0.0953341	Sterimol/B1: 2.74902	Sterimol/B2: 2.98532	Sterimol/B3: 3.27705
Sterimol/B4: 7.28776	Sterimol/L: 13.802

Surface and Volume Properties
Accessible surface: 474.226	Positive charged surface: 340.792	Negative charged surface: 133.435	Volume: 236.25
Hydrophobic surface: 317.451	Hydrophilic surface: 156.775

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.