MMsINC Database Search


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MMsINC code: MMs01889882

Type: Ionized
Formula: C₁₅H₁₀N₃O₆-

SMILES:

O=C([O-])c1ccccc1NC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H11N3O6/c19-13(16-9-5-7-10(8-6-9)18(23)24)14(20)17-12-4-2-1-3-11(12)15(21)22/h1-8H,(H,16,19)(H,17,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4786 kcal/mol

Physical Properties
Molecular Weight: 328.26 g/mol	logS: -4.60348	SlogP: 0.5355	Reactive groups: 0

Topological Properties
Globularity: 6.93477e-07	Sterimol/B1: 2.09928	Sterimol/B2: 2.10222	Sterimol/B3: 3.53852
Sterimol/B4: 5.81718	Sterimol/L: 18.2946

Surface and Volume Properties
Accessible surface: 537.01	Positive charged surface: 225.613	Negative charged surface: 311.397	Volume: 275.375
Hydrophobic surface: 299.692	Hydrophilic surface: 237.318

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:

MMs01889881
IBS-ZINC04729121