MMsINC Database Search


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MMsINC code: MMs02319854

Type: Neutral
Formula: C₉H₁₀N₂O₅

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2845 kcal/mol

Physical Properties
Molecular Weight: 226.188 g/mol	logS: -3.7943	SlogP: 2.332	Reactive groups: 0

Topological Properties
Globularity: 0.143338	Sterimol/B1: 2.3916	Sterimol/B2: 4.85401	Sterimol/B3: 5.01183
Sterimol/B4: 5.47211	Sterimol/L: 10.9934

Surface and Volume Properties
Accessible surface: 398.419	Positive charged surface: 175.873	Negative charged surface: 222.546	Volume: 187.875
Hydrophobic surface: 166.552	Hydrophilic surface: 231.867

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.