MMsINC Database Search


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MMsINC code: MMs00287335

Type: Ionized
Formula: C₁₁H₁₀N₃O₄-

SMILES:

O=C(NNC(=O)Nc1ccccc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C11H11N3O4/c15-9(6-7-10(16)17)13-14-11(18)12-8-4-2-1-3-5-8/h1-7H,(H,13,15)(H,16,17)(H2,12,14,18)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4263 kcal/mol

Physical Properties
Molecular Weight: 248.218 g/mol	logS: -2.47479	SlogP: -0.8546	Reactive groups: 0

Topological Properties
Globularity: 0.0363653	Sterimol/B1: 3.12938	Sterimol/B2: 3.14947	Sterimol/B3: 3.25563
Sterimol/B4: 6.06203	Sterimol/L: 15.1587

Surface and Volume Properties
Accessible surface: 473.975	Positive charged surface: 224.094	Negative charged surface: 249.88	Volume: 221.25
Hydrophobic surface: 233.785	Hydrophilic surface: 240.19

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00287334
ASINEX-ZINC03159001