MMsINC Database Search


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MMsINC code: MMs02269555

Type: Ionized
Formula: C₁₁H₁₅N₄O₆+

SMILES:

O=C([O-])C([NH3+])CCC([NH3+])c1ccc([N+](=O)[O-])cc1[N+](=O)[
O-]

InChI:

InChI=1/C11H14N4O6/c12-8(3-4-9(13)11(16)17)7-2-1-6(14(18)19)5-10(7)15(20)21/h1-2,5,8-9H,3-4,12-13H2,(H,16,17)/p+1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0879 kcal/mol

Physical Properties
Molecular Weight: 299.263 g/mol	logS: -2.93267	SlogP: -1.9779	Reactive groups: 0

Topological Properties
Globularity: 0.117674	Sterimol/B1: 2.54866	Sterimol/B2: 2.58472	Sterimol/B3: 4.779
Sterimol/B4: 5.65709	Sterimol/L: 15.5624

Surface and Volume Properties
Accessible surface: 494.686	Positive charged surface: 244.672	Negative charged surface: 250.014	Volume: 251.375
Hydrophobic surface: 147.924	Hydrophilic surface: 346.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
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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Parent related molecule:

MMs02269554
NCID-ZINC01621698