MMsINC Database Search


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MMsINC code: MMs00053133

Type: Ionized
Formula: C₁₀H₉N₂O₆-

SMILES:

O=C([O-])CCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C10H10N2O6/c13-10(14)3-1-2-7-4-5-8(11(15)16)6-9(7)12(17)18/h4-6H,1-3H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0168 kcal/mol

Physical Properties
Molecular Weight: 253.19 g/mol	logS: -3.34035	SlogP: 0.57557	Reactive groups: 0

Topological Properties
Globularity: 0.0843678	Sterimol/B1: 2.46626	Sterimol/B2: 3.04958	Sterimol/B3: 4.10458
Sterimol/B4: 6.17915	Sterimol/L: 14.4436

Surface and Volume Properties
Accessible surface: 436.988	Positive charged surface: 161.008	Negative charged surface: 275.979	Volume: 206.125
Hydrophobic surface: 183.539	Hydrophilic surface: 253.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00053132
APOLLO-ZINC02547888