MMsINC Database Search


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

MMsINC code: MMs02903444

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

OC(=O)C(=O)Cc1ccc(cc1)C(N)=N

InChI:

InChI=1/C10H10N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5H2,(H3,11,12)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1293 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -2.19998	SlogP: 0.16684	Reactive groups: 0

Topological Properties
Globularity: 0.0583906	Sterimol/B1: 2.47223	Sterimol/B2: 2.58756	Sterimol/B3: 3.68864
Sterimol/B4: 4.82754	Sterimol/L: 13.8393

Surface and Volume Properties
Accessible surface: 399.546	Positive charged surface: 225.336	Negative charged surface: 174.21	Volume: 186.625
Hydrophobic surface: 152.599	Hydrophilic surface: 246.947

Pharmacophoric Properties
Hydrogen bond donors: 4	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.