MMsINC Database Search


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MMsINC code: MMs02673313

Type: Neutral
Formula: C₁₁H₈N₂O₂

SMILES:

O(C)c1cccc(C=C(C#N)C#N)c1O

InChI:

InChI=1/C11H8N2O2/c1-15-10-4-2-3-9(11(10)14)5-8(6-12)7-13/h2-5,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5718 kcal/mol

Physical Properties
Molecular Weight: 200.197 g/mol	logS: -2.31702	SlogP: 1.83137	Reactive groups: 0

Topological Properties
Globularity: 0.0338533	Sterimol/B1: 2.83139	Sterimol/B2: 2.91533	Sterimol/B3: 3.74856
Sterimol/B4: 4.71187	Sterimol/L: 13.7742

Surface and Volume Properties
Accessible surface: 404.567	Positive charged surface: 237.954	Negative charged surface: 166.613	Volume: 189.625
Hydrophobic surface: 211.841	Hydrophilic surface: 192.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.