MMsINC Database Search


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

MMsINC code: MMs00805651

Type: Ionized
Formula: C₁₆H₉N₂O₄-

SMILES:

O=C([O-])c1ccc(cc1)/C(=C\c1ccccc1[N+](=O)[O-])/C#N

InChI:

InChI=1/C16H10N2O4/c17-10-14(11-5-7-12(8-6-11)16(19)20)9-13-3-1-2-4-15(13)18(21)22/h1-9H,(H,19,20)/p-1/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8394 kcal/mol

Physical Properties
Molecular Weight: 293.258 g/mol	logS: -5.0392	SlogP: 2.02248	Reactive groups: 0

Topological Properties
Globularity: 0.312576	Sterimol/B1: 2.4885	Sterimol/B2: 2.98083	Sterimol/B3: 5.57975
Sterimol/B4: 8.56993	Sterimol/L: 12.3851

Surface and Volume Properties
Accessible surface: 492.018	Positive charged surface: 202.545	Negative charged surface: 289.473	Volume: 262.5
Hydrophobic surface: 263.265	Hydrophilic surface: 228.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00805650
CHEMBRIDGE-ZINC04867133