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MMsINC code: MMs02427885

Type: Neutral
Formula: C₁₅H₁₂N₂O₄

SMILES:

O=C(\C=C(/O)\c1cc([N+](=O)[O-])ccc1)c1ccc(N)cc1

InChI:

InChI=1/C15H12N2O4/c16-12-6-4-10(5-7-12)14(18)9-15(19)11-2-1-3-13(8-11)17(20)21/h1-9,19H,16H2/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3282 kcal/mol

Physical Properties
Molecular Weight: 284.271 g/mol	logS: -4.1487	SlogP: 2.9588	Reactive groups: 1

Topological Properties
Globularity: 0.00177875	Sterimol/B1: 2.10853	Sterimol/B2: 2.44238	Sterimol/B3: 2.55648
Sterimol/B4: 6.21304	Sterimol/L: 17.3622

Surface and Volume Properties
Accessible surface: 501.148	Positive charged surface: 236.647	Negative charged surface: 264.501	Volume: 253.75
Hydrophobic surface: 301.505	Hydrophilic surface: 199.643

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02427886 NCID-ZINC05011925	MMs02427887 NCID-ZINC05011925	MMs02427888 NCID-ZINC05011925
MMs02427889 NCID-ZINC05011925