MMsINC Database Search


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MMsINC code: MMs02629345

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

O(C(=O)C)c1ccc(NC(=O)CC#N)cc1

InChI:

InChI=1/C11H10N2O3/c1-8(14)16-10-4-2-9(3-5-10)13-11(15)6-7-12/h2-5H,6H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0447 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -2.19978	SlogP: 1.46408	Reactive groups: 0

Topological Properties
Globularity: 0.0260313	Sterimol/B1: 2.73493	Sterimol/B2: 3.06247	Sterimol/B3: 3.47721
Sterimol/B4: 4.52099	Sterimol/L: 15.3272

Surface and Volume Properties
Accessible surface: 443.081	Positive charged surface: 258.619	Negative charged surface: 184.462	Volume: 203.25
Hydrophobic surface: 273.908	Hydrophilic surface: 169.173

Pharmacophoric Properties
Hydrogen bond donors: 1	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.