MMsINC Database Search


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

MMsINC code: MMs01936074

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

OC(=O)c1cc(ncc1)C/1CCCC\C\1=N/O

InChI:

InChI=1/C12H14N2O3/c15-12(16)8-5-6-13-11(7-8)9-3-1-2-4-10(9)14-17/h5-7,9,17H,1-4H2,(H,15,16)/b14-10+/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6284 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.25474	SlogP: 2.2676	Reactive groups: 0

Topological Properties
Globularity: 0.122934	Sterimol/B1: 2.66222	Sterimol/B2: 3.3482	Sterimol/B3: 3.49532
Sterimol/B4: 5.90261	Sterimol/L: 12.5449

Surface and Volume Properties
Accessible surface: 432.004	Positive charged surface: 304.76	Negative charged surface: 127.244	Volume: 216.5
Hydrophobic surface: 271.393	Hydrophilic surface: 160.611

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01936075
IBS-ZINC05269235