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MMsINC code: MMs02402564

Type: Neutral
Formula: C₁₄H₁₁N₃O₅

SMILES:

Oc1ccc(N=Nc2cc([N+](=O)[O-])ccc2C)cc1C(O)=O

InChI:

InChI=1/C14H11N3O5/c1-8-2-4-10(17(21)22)7-12(8)16-15-9-3-5-13(18)11(6-9)14(19)20/h2-7,18H,1H3,(H,19,20)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7286 kcal/mol

Physical Properties
Molecular Weight: 301.258 g/mol	logS: -3.83583	SlogP: 3.72242	Reactive groups: 0

Topological Properties
Globularity: 0.00484946	Sterimol/B1: 2.03826	Sterimol/B2: 2.15974	Sterimol/B3: 2.50783
Sterimol/B4: 8.25745	Sterimol/L: 15.0623

Surface and Volume Properties
Accessible surface: 516.528	Positive charged surface: 251.258	Negative charged surface: 265.27	Volume: 258.125
Hydrophobic surface: 302.012	Hydrophilic surface: 214.516

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02402565
NCID-ZINC04771356