MMsINC Database Search


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

MMsINC code: MMs02296235

Type: Ionized
Formula: C₁₂H₁₃N₂O₃-

SMILES:

O=C([O-])C1(NC(=O)NC)CC1c1ccccc1

InChI:

InChI=1/C12H14N2O3/c1-13-11(17)14-12(10(15)16)7-9(12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,15,16)(H2,13,14,17)/p-1/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0673 kcal/mol

Physical Properties
Molecular Weight: 233.247 g/mol	logS: -1.91516	SlogP: -0.4084	Reactive groups: 1

Topological Properties
Globularity: 0.266487	Sterimol/B1: 2.33899	Sterimol/B2: 3.58825	Sterimol/B3: 4.1492
Sterimol/B4: 7.9231	Sterimol/L: 11.3933

Surface and Volume Properties
Accessible surface: 450.125	Positive charged surface: 266.937	Negative charged surface: 183.188	Volume: 223.25
Hydrophobic surface: 301.474	Hydrophilic surface: 148.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs02296234
NCID-ZINC01658314