MMsINC Database Search


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MMsINC code: MMs02354985

Type: Neutral
Formula: C₉H₉N₃O₅

SMILES:

O=C(Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CC

InChI:

InChI=1/C9H9N3O5/c1-2-9(13)10-6-3-7(11(14)15)5-8(4-6)12(16)17/h3-5H,2H2,1H3,(H,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0276 kcal/mol

Physical Properties
Molecular Weight: 239.187 g/mol	logS: -3.37656	SlogP: 1.8515	Reactive groups: 0

Topological Properties
Globularity: 0.0289021	Sterimol/B1: 2.53978	Sterimol/B2: 3.1615	Sterimol/B3: 5.0845
Sterimol/B4: 5.25193	Sterimol/L: 13.5771

Surface and Volume Properties
Accessible surface: 423.831	Positive charged surface: 185.522	Negative charged surface: 238.309	Volume: 195.125
Hydrophobic surface: 196.371	Hydrophilic surface: 227.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.