MMsINC Database Search


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MMsINC code: MMs02130593

Type: Neutral
Formula: C₉H₁₀N₂O₅

SMILES:

O(C)c1c(C(=O)N)c(OC)ccc1[N+](=O)[O-]

InChI:

InChI=1/C9H10N2O5/c1-15-6-4-3-5(11(13)14)8(16-2)7(6)9(10)12/h3-4H,1-2H3,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0753 kcal/mol

Physical Properties
Molecular Weight: 226.188 g/mol	logS: -2.52799	SlogP: 0.7109	Reactive groups: 0

Topological Properties
Globularity: 0.0736536	Sterimol/B1: 2.47124	Sterimol/B2: 3.73617	Sterimol/B3: 5.10524
Sterimol/B4: 5.44303	Sterimol/L: 11.4324

Surface and Volume Properties
Accessible surface: 401.688	Positive charged surface: 253.575	Negative charged surface: 148.113	Volume: 188.375
Hydrophobic surface: 228.969	Hydrophilic surface: 172.719

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