MMsINC Database Search


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MMsINC code: MMs00325800

Type: Ionized
Formula: C₁₂H₁₇N₄O₄+

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N1CC([NH2+]C(C1)C)C

InChI:

InChI=1/C12H16N4O4/c1-8-6-14(7-9(2)13-8)11-4-3-10(15(17)18)5-12(11)16(19)20/h3-5,8-9,13H,6-7H2,1-2H3/p+1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.339 kcal/mol

Physical Properties
Molecular Weight: 281.292 g/mol	logS: -3.43856	SlogP: 0.6634	Reactive groups: 0

Topological Properties
Globularity: 0.156268	Sterimol/B1: 2.11071	Sterimol/B2: 2.456	Sterimol/B3: 5.34736
Sterimol/B4: 6.33683	Sterimol/L: 13.6855

Surface and Volume Properties
Accessible surface: 471.604	Positive charged surface: 259.451	Negative charged surface: 212.153	Volume: 255.125
Hydrophobic surface: 260.501	Hydrophilic surface: 211.103

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00325799
ASINEX-ZINC04321356