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MMsINC code: MMs00574264

Type: Ionized
Formula: C₁₇H₁₀N₃O₇-

SMILES:

o1c(ccc1\C=C\C=1NC(=O)NC(=O)C=1[N+](=O)[O-])-c1ccccc1C(=O)[O
-]

InChI:

InChI=1/C17H11N3O7/c21-15-14(20(25)26)12(18-17(24)19-15)7-5-9-6-8-13(27-9)10-3-1-2-4-11(10)16(22)23/h1-8H,(H,22,23)(H2,18,19,21,24)/p-1/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4516 kcal/mol

Physical Properties
Molecular Weight: 368.281 g/mol	logS: -6.18843	SlogP: 0.651	Reactive groups: 1

Topological Properties
Globularity: 0.0896341	Sterimol/B1: 2.6453	Sterimol/B2: 4.04087	Sterimol/B3: 6.14956
Sterimol/B4: 6.25789	Sterimol/L: 15.935

Surface and Volume Properties
Accessible surface: 588.098	Positive charged surface: 246.539	Negative charged surface: 341.56	Volume: 302.25
Hydrophobic surface: 280.922	Hydrophilic surface: 307.176

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00574263
CHEMBLOCK-ZINC04727223