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MMsINC code: MMs01961768

Type: Ionized
Formula: C₁₇H₁₀N₃O₇-

SMILES:

o1c(ccc1\C=C\C=1NC(=O)NC(=O)C=1[N+](=O)[O-])-c1cc(ccc1)C(=O)
[O-]

InChI:

InChI=1/C17H11N3O7/c21-15-14(20(25)26)12(18-17(24)19-15)6-4-11-5-7-13(27-11)9-2-1-3-10(8-9)16(22)23/h1-8H,(H,22,23)(H2,18,19,21,24)/p-1/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.32 kcal/mol

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

Topological Properties
Globularity: 0.0572448	Sterimol/B1: 4.2839	Sterimol/B2: 4.32512	Sterimol/B3: 5.50125
Sterimol/B4: 5.78006	Sterimol/L: 16.274

Surface and Volume Properties
Accessible surface: 584.67	Positive charged surface: 242.278	Negative charged surface: 342.393	Volume: 303
Hydrophobic surface: 262.241	Hydrophilic surface: 322.429

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

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Parent related molecule:

MMs01961767
IBS-ZINC06661326