MMsINC Database Search


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MMsINC code: MMs00042076

Type: Neutral
Formula: C₁₁H₈N₂O₃

SMILES:

O(C)c1cc(cc(O)c1O)C=C(C#N)C#N

InChI:

InChI=1/C11H8N2O3/c1-16-10-4-7(2-8(5-12)6-13)3-9(14)11(10)15/h2-4,14-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6537 kcal/mol

Physical Properties
Molecular Weight: 216.196 g/mol	logS: -1.95507	SlogP: 1.53697	Reactive groups: 0

Topological Properties
Globularity: 0.0495183	Sterimol/B1: 1.98144	Sterimol/B2: 2.55458	Sterimol/B3: 3.26466
Sterimol/B4: 7.0776	Sterimol/L: 12.6889

Surface and Volume Properties
Accessible surface: 417.618	Positive charged surface: 255.754	Negative charged surface: 161.864	Volume: 195.625
Hydrophobic surface: 175.856	Hydrophilic surface: 241.762

Pharmacophoric Properties
Hydrogen bond donors: 2	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.