MMsINC Database Search


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

MMsINC code: MMs00287022

Type: Neutral
Formula: C₁₃H₉N₃O₆

SMILES:

Oc1ccc([N+](=O)[O-])cc1NC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H9N3O6/c17-12-5-4-10(16(21)22)7-11(12)14-13(18)8-2-1-3-9(6-8)15(19)20/h1-7,17H,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.526 kcal/mol

Physical Properties
Molecular Weight: 303.23 g/mol	logS: -4.57338	SlogP: 2.4609	Reactive groups: 0

Topological Properties
Globularity: 0.021195	Sterimol/B1: 2.097	Sterimol/B2: 2.99499	Sterimol/B3: 3.26168
Sterimol/B4: 6.64654	Sterimol/L: 15.4014

Surface and Volume Properties
Accessible surface: 491.688	Positive charged surface: 191.922	Negative charged surface: 299.766	Volume: 243.5
Hydrophobic surface: 246.901	Hydrophilic surface: 244.787

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.