MMsINC Database Search


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MMsINC code: MMs03915465

Type: Neutral
Formula: C₁₃H₁₅N₃O₈

SMILES:

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

InChI:

InChI=1/C13H15N3O8/c1-3-24-13(19)9(14-7(2)17)4-8-5-10(15(20)21)12(18)11(6-8)16(22)23/h5-6,9,18H,3-4H2,1-2H3,(H,14,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.655 kcal/mol

Physical Properties
Molecular Weight: 341.276 g/mol	logS: -3.55373	SlogP: 0.81887	Reactive groups: 0

Topological Properties
Globularity: 0.05053	Sterimol/B1: 2.96952	Sterimol/B2: 3.18228	Sterimol/B3: 4.27233
Sterimol/B4: 8.00893	Sterimol/L: 15.3739

Surface and Volume Properties
Accessible surface: 550.884	Positive charged surface: 288.246	Negative charged surface: 262.639	Volume: 277.875
Hydrophobic surface: 281.638	Hydrophilic surface: 269.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.