MMsINC Database Search


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

MMsINC code: MMs00045010

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCC(N=C=O)CC1

InChI:

InChI=1/C14H16N2O3/c17-11-15-13-6-8-16(9-7-13)14(18)19-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7991 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -1.95501	SlogP: 2.3898	Reactive groups: 1

Topological Properties
Globularity: 0.0752407	Sterimol/B1: 2.71634	Sterimol/B2: 3.43518	Sterimol/B3: 3.79054
Sterimol/B4: 5.54241	Sterimol/L: 16.3322

Surface and Volume Properties
Accessible surface: 511.999	Positive charged surface: 333.929	Negative charged surface: 178.07	Volume: 254.375
Hydrophobic surface: 380.641	Hydrophilic surface: 131.358

Pharmacophoric Properties
Hydrogen bond donors: 0	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.