MMsINC Database Search


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

MMsINC code: MMs02190391

Type: Ionized
Formula: C₁₄H₉N₂O₆-

SMILES:

Oc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2272 kcal/mol

Physical Properties
Molecular Weight: 301.234 g/mol	logS: -4.013	SlogP: 0.9162	Reactive groups: 0

Topological Properties
Globularity: 0.0105329	Sterimol/B1: 2.097	Sterimol/B2: 3.35755	Sterimol/B3: 3.48972
Sterimol/B4: 5.51493	Sterimol/L: 15.8932

Surface and Volume Properties
Accessible surface: 494.679	Positive charged surface: 203.387	Negative charged surface: 291.291	Volume: 249.375
Hydrophobic surface: 262.592	Hydrophilic surface: 232.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02190390
NANOSIN-ZINC00188337