MMsINC Database Search


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

MMsINC code: MMs02083261

Type: Neutral
Formula: C₁₁H₁₃N₃O₄

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)C(=O)NC(C)C

InChI:

InChI=1/C11H13N3O4/c1-7(2)12-10(15)11(16)13-8-4-3-5-9(6-8)14(17)18/h3-7H,1-2H3,(H,12,15)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9751 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -3.20419	SlogP: 1.0579	Reactive groups: 0

Topological Properties
Globularity: 0.0282431	Sterimol/B1: 2.73362	Sterimol/B2: 3.42039	Sterimol/B3: 3.42823
Sterimol/B4: 5.36126	Sterimol/L: 15.987

Surface and Volume Properties
Accessible surface: 474.316	Positive charged surface: 251.336	Negative charged surface: 222.98	Volume: 223.375
Hydrophobic surface: 257.084	Hydrophilic surface: 217.232

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.