MMsINC Database Search


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

MMsINC code: MMs03001901

Type: Neutral
Formula: C₁₄H₁₀N₂O₆

SMILES:

Oc1cc(O)ccc1\C=N\OC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H10N2O6/c17-12-5-4-10(13(18)7-12)8-15-22-14(19)9-2-1-3-11(6-9)16(20)21/h1-8,17-18H/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.945 kcal/mol

Physical Properties
Molecular Weight: 302.242 g/mol	logS: -3.74855	SlogP: 2.1969	Reactive groups: 0

Topological Properties
Globularity: 0.00231682	Sterimol/B1: 2.13696	Sterimol/B2: 2.17881	Sterimol/B3: 2.53345
Sterimol/B4: 6.31397	Sterimol/L: 17.9799

Surface and Volume Properties
Accessible surface: 519.386	Positive charged surface: 263.361	Negative charged surface: 256.025	Volume: 253.25
Hydrophobic surface: 293.874	Hydrophilic surface: 225.512

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.