MMsINC Database Search


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

MMsINC code: MMs02254643

Type: Tautomer
Formula: C₁₅H₁₂N₂O₄

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)\C=C(\O)/c1ccccc1

InChI:

InChI=1/C15H12N2O4/c18-14(11-5-2-1-3-6-11)10-15(19)16-12-7-4-8-13(9-12)17(20)21/h1-10,18H,(H,16,19)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1045 kcal/mol

Physical Properties
Molecular Weight: 284.271 g/mol	logS: -4.325	SlogP: 3.1324	Reactive groups: 0

Topological Properties
Globularity: 0.078079	Sterimol/B1: 2.52696	Sterimol/B2: 3.10847	Sterimol/B3: 3.8017
Sterimol/B4: 7.23496	Sterimol/L: 14.592

Surface and Volume Properties
Accessible surface: 503.037	Positive charged surface: 253.451	Negative charged surface: 249.585	Volume: 253.125
Hydrophobic surface: 350.664	Hydrophilic surface: 152.373

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:

Parent related molecule:

MMs02254639
NCID-ZINC01601760