MMsINC Database Search


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MMsINC code: MMs00304364

Type: Neutral
Formula: C₁₃H₁₆N₄O₆

SMILES:

O1CCN(CC1)CCNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C13H16N4O6/c18-13(14-3-4-15-5-7-23-8-6-15)11-2-1-10(16(19)20)9-12(11)17(21)22/h1-2,9H,3-8H2,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.905 kcal/mol

Physical Properties
Molecular Weight: 324.293 g/mol	logS: -3.30084	SlogP: 0.565	Reactive groups: 0

Topological Properties
Globularity: 0.0294081	Sterimol/B1: 2.66164	Sterimol/B2: 2.98807	Sterimol/B3: 3.46407
Sterimol/B4: 6.78511	Sterimol/L: 17.4571

Surface and Volume Properties
Accessible surface: 544.174	Positive charged surface: 317.413	Negative charged surface: 226.761	Volume: 272.75
Hydrophobic surface: 344.115	Hydrophilic surface: 200.059

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

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

MMs00304365
ASINEX-ZINC04113241