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MMsINC code: MMs02254639

Type: Neutral
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)=76.7607 kcal/mol

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

Topological Properties
Globularity: 0.0107378	Sterimol/B1: 2.31496	Sterimol/B2: 2.81857	Sterimol/B3: 4.07751
Sterimol/B4: 5.05777	Sterimol/L: 16.4532

Surface and Volume Properties
Accessible surface: 512.4	Positive charged surface: 240.307	Negative charged surface: 272.093	Volume: 253.75
Hydrophobic surface: 361.938	Hydrophilic surface: 150.462

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

MMs02254640 NCID-ZINC01601760	MMs02254642 NCID-ZINC01601760	MMs02254641 NCID-ZINC01601760
MMs02254643 NCID-ZINC01601760