MMsINC Database Search


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

MMsINC code: MMs02650380

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

OC(=O)CC(NC(=O)N)c1ccccc1

InChI:

InChI=1/C10H12N2O3/c11-10(15)12-8(6-9(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.1203 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.35598	SlogP: 0.9662	Reactive groups: 0

Topological Properties
Globularity: 0.207988	Sterimol/B1: 3.49272	Sterimol/B2: 3.89786	Sterimol/B3: 4.36076
Sterimol/B4: 5.33425	Sterimol/L: 11.7587

Surface and Volume Properties
Accessible surface: 410.101	Positive charged surface: 250.481	Negative charged surface: 159.619	Volume: 193.25
Hydrophobic surface: 208.167	Hydrophilic surface: 201.934

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02650381
PUBCHEM-ZINC00284548