MMsINC Database Search


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MMsINC code: MMs00024399

Type: Neutral
Formula: C₉H₉N₃O₆

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1

InChI:

InChI=1/C9H9N3O6/c1-10(2)8-6(11(15)16)3-5(9(13)14)4-7(8)12(17)18/h3-4H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.996 kcal/mol

Physical Properties
Molecular Weight: 255.186 g/mol	logS: -2.86215	SlogP: 1.2672	Reactive groups: 0

Topological Properties
Globularity: 0.105797	Sterimol/B1: 2.37215	Sterimol/B2: 4.60648	Sterimol/B3: 4.76903
Sterimol/B4: 5.90495	Sterimol/L: 11.5597

Surface and Volume Properties
Accessible surface: 405.274	Positive charged surface: 212.794	Negative charged surface: 192.48	Volume: 197.625
Hydrophobic surface: 184.211	Hydrophilic surface: 221.063

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00024400
ALFAAESAR-ZINC03877745