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MMsINC code: MMs02636631

Type: Neutral
Formula: C₁₇H₁₂N₂O₅

SMILES:

O=C1c2cc([N+](=O)[O-])ccc2N(C(C)=C1C(O)=O)c1ccccc1

InChI:

InChI=1/C17H12N2O5/c1-10-15(17(21)22)16(20)13-9-12(19(23)24)7-8-14(13)18(10)11-5-3-2-4-6-11/h2-9H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.633 kcal/mol

Physical Properties
Molecular Weight: 324.292 g/mol	logS: -4.96429	SlogP: 3.2878	Reactive groups: 1

Topological Properties
Globularity: 0.0952314	Sterimol/B1: 3.61075	Sterimol/B2: 3.64191	Sterimol/B3: 4.64291
Sterimol/B4: 7.80313	Sterimol/L: 13.716

Surface and Volume Properties
Accessible surface: 507.99	Positive charged surface: 255.451	Negative charged surface: 252.538	Volume: 279.875
Hydrophobic surface: 310.403	Hydrophilic surface: 197.587

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

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Ions/Tautomers related molecules

MMs02636632
PUBCHEM-ZINC00177992