MMsINC Database Search


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MMsINC code: MMs00287106

Type: Ionized
Formula: C₁₁H₁₀N₃O₇-

SMILES:

O=C(NCCCC(=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChI:

InChI=1/C11H11N3O7/c15-10(16)2-1-3-12-11(17)7-4-8(13(18)19)6-9(5-7)14(20)21/h4-6H,1-3H2,(H,12,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9703 kcal/mol

Physical Properties
Molecular Weight: 296.215 g/mol	logS: -3.45145	SlogP: -0.2371	Reactive groups: 0

Topological Properties
Globularity: 0.0174004	Sterimol/B1: 2.64339	Sterimol/B2: 2.67626	Sterimol/B3: 3.34779
Sterimol/B4: 6.7358	Sterimol/L: 16.7546

Surface and Volume Properties
Accessible surface: 498.794	Positive charged surface: 201.658	Negative charged surface: 297.136	Volume: 236.125
Hydrophobic surface: 191.316	Hydrophilic surface: 307.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00287105
ASINEX-ZINC03153952