MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01296277

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

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

InChI:

InChI=1/C12H12N2O3/c1-2-17-12(16)9-3-5-10(6-4-9)14-11(15)7-8-13/h3-6H,2,7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1092 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.5552	SlogP: 1.71548	Reactive groups: 0

Topological Properties
Globularity: 0.0182611	Sterimol/B1: 2.79663	Sterimol/B2: 2.8027	Sterimol/B3: 3.17363
Sterimol/B4: 4.59633	Sterimol/L: 17.0844

Surface and Volume Properties
Accessible surface: 475.989	Positive charged surface: 299.909	Negative charged surface: 176.08	Volume: 221.625
Hydrophobic surface: 287.721	Hydrophilic surface: 188.268

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.