MMsINC Database Search


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

MMsINC code: MMs01843614

Type: Neutral
Formula: C₁₄H₈N₂O₅

SMILES:

o1c(ccc1\C=C(\C#N)/C(O)=O)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H8N2O5/c15-8-9(14(17)18)7-10-5-6-13(21-10)11-3-1-2-4-12(11)16(19)20/h1-7H,(H,17,18)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0961 kcal/mol

Physical Properties
Molecular Weight: 284.227 g/mol	logS: -5.18404	SlogP: 2.84638	Reactive groups: 0

Topological Properties
Globularity: 0.163941	Sterimol/B1: 2.56982	Sterimol/B2: 4.22633	Sterimol/B3: 4.44548
Sterimol/B4: 5.71067	Sterimol/L: 14.7005

Surface and Volume Properties
Accessible surface: 483.06	Positive charged surface: 230.972	Negative charged surface: 252.088	Volume: 241
Hydrophobic surface: 264.95	Hydrophilic surface: 218.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01843615
IBS-ZINC02362408