MMsINC Database Search


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

MMsINC code: MMs03157239

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

Oc1ccc(NC(=O)C2NC(=O)CC2)cc1

InChI:

InChI=1/C11H12N2O3/c14-8-3-1-7(2-4-8)12-11(16)9-5-6-10(15)13-9/h1-4,9,14H,5-6H2,(H,12,16)(H,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3193 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -1.63012	SlogP: 0.6093	Reactive groups: 0

Topological Properties
Globularity: 0.0337244	Sterimol/B1: 2.7549	Sterimol/B2: 2.94827	Sterimol/B3: 3.05099
Sterimol/B4: 4.8674	Sterimol/L: 14.141

Surface and Volume Properties
Accessible surface: 428.747	Positive charged surface: 267.887	Negative charged surface: 160.86	Volume: 199.25
Hydrophobic surface: 262.444	Hydrophilic surface: 166.303

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.