MMsINC Database Search


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MMsINC code: MMs00099225

Type: Neutral
Formula: C₁₃H₁₁N₃O₄

SMILES:

o1ccc(C(=O)N\N=C\c2ccc([N+](=O)[O-])cc2)c1C

InChI:

InChI=1/C13H11N3O4/c1-9-12(6-7-20-9)13(17)15-14-8-10-2-4-11(5-3-10)16(18)19/h2-8H,1H3,(H,15,17)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7431 kcal/mol

Physical Properties
Molecular Weight: 273.248 g/mol	logS: -4.24042	SlogP: 2.26012	Reactive groups: 0

Topological Properties
Globularity: 0.00276164	Sterimol/B1: 1.969	Sterimol/B2: 2.09783	Sterimol/B3: 2.51193
Sterimol/B4: 6.08947	Sterimol/L: 16.8144

Surface and Volume Properties
Accessible surface: 501.699	Positive charged surface: 228.704	Negative charged surface: 272.995	Volume: 243.5
Hydrophobic surface: 340.949	Hydrophilic surface: 160.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00099226
ASINEX-ZINC00249427