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MMsINC code: MMs03167937

Type: Neutral
Formula: C₁₂H₁₅N₃O₆

SMILES:

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

InChI:

InChI=1/C12H15N3O6/c1-7(2)5-10(12(16)17)13-9-4-3-8(14(18)19)6-11(9)15(20)21/h3-4,6-7,10,13H,5H2,1-2H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.442 kcal/mol

Physical Properties
Molecular Weight: 297.267 g/mol	logS: -4.31706	SlogP: 2.4142	Reactive groups: 0

Topological Properties
Globularity: 0.203878	Sterimol/B1: 3.72746	Sterimol/B2: 3.73177	Sterimol/B3: 4.80848
Sterimol/B4: 6.35385	Sterimol/L: 14.132

Surface and Volume Properties
Accessible surface: 495.07	Positive charged surface: 223.977	Negative charged surface: 271.094	Volume: 251.625
Hydrophobic surface: 216.162	Hydrophilic surface: 278.908

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03167938
PUBCHEM-ZINC04763501