MMsINC Database Search


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MMsINC code: MMs03093257

Type: Neutral
Formula: C₉H₉N₃O₅

SMILES:

O=C(Nc1ccc(C)c([N+](=O)[O-])c1[N+](=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3461 kcal/mol

Physical Properties
Molecular Weight: 239.187 g/mol	logS: -3.33526	SlogP: 1.76982	Reactive groups: 0

Topological Properties
Globularity: 0.0419256	Sterimol/B1: 2.87308	Sterimol/B2: 2.99455	Sterimol/B3: 3.1073
Sterimol/B4: 5.97018	Sterimol/L: 11.9853

Surface and Volume Properties
Accessible surface: 416.296	Positive charged surface: 170.397	Negative charged surface: 245.9	Volume: 192.75
Hydrophobic surface: 233.091	Hydrophilic surface: 183.205

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.