MMsINC Database Search


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MMsINC code: MMs02388900

Type: Neutral
Formula: C₁₂H₁₅N₃O₆

SMILES:

OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(CC)C

InChI:

InChI=1/C12H15N3O6/c1-3-7(2)11(12(16)17)13-9-5-4-8(14(18)19)6-10(9)15(20)21/h4-7,11,13H,3H2,1-2H3,(H,16,17)/t7-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.275 kcal/mol

Physical Properties
Molecular Weight: 297.267 g/mol	logS: -4.00361	SlogP: 2.4142	Reactive groups: 0

Topological Properties
Globularity: 0.0829312	Sterimol/B1: 2.45753	Sterimol/B2: 3.93329	Sterimol/B3: 5.11788
Sterimol/B4: 5.24192	Sterimol/L: 15.1005

Surface and Volume Properties
Accessible surface: 486.791	Positive charged surface: 223.845	Negative charged surface: 262.946	Volume: 248.875
Hydrophobic surface: 223.394	Hydrophilic surface: 263.397

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

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

MMs02388901
NCID-ZINC04517599