MMsINC Database Search


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

MMsINC code: MMs01226101

Type: Neutral
Formula: C₁₀H₁₀N₂O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)\C=N\O)C

InChI:

InChI=1/C10H10N2O4/c1-16-10(14)7-4-2-3-5-8(7)12-9(13)6-11-15/h2-6,15H,1H3,(H,12,13)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5755 kcal/mol

Physical Properties
Molecular Weight: 222.2 g/mol	logS: -1.81647	SlogP: 0.8717	Reactive groups: 0

Topological Properties
Globularity: 0.0222866	Sterimol/B1: 1.97358	Sterimol/B2: 2.42347	Sterimol/B3: 2.48277
Sterimol/B4: 8.51781	Sterimol/L: 13.425

Surface and Volume Properties
Accessible surface: 431.957	Positive charged surface: 280.95	Negative charged surface: 151.007	Volume: 196.5
Hydrophobic surface: 256.823	Hydrophilic surface: 175.134

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.