MMsINC Database Search


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MMsINC code: MMs02496782

Type: Ionized
Formula: C₁₄H₂₀N₃O₄+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=C/C(=N/O)/CC[NH+]1CCCCC1

InChI:

InChI=1/C14H19N3O4/c18-15-12(8-11-16-9-2-1-3-10-16)4-5-13-6-7-14(21-13)17(19)20/h4-7,18H,1-3,8-11H2/p+1/b5-4-,15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3937 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -3.37346	SlogP: 1.4901	Reactive groups: 0

Topological Properties
Globularity: 0.151391	Sterimol/B1: 3.58423	Sterimol/B2: 3.74577	Sterimol/B3: 3.97377
Sterimol/B4: 6.64364	Sterimol/L: 13.0415

Surface and Volume Properties
Accessible surface: 503.249	Positive charged surface: 341.4	Negative charged surface: 161.849	Volume: 277.625
Hydrophobic surface: 363.353	Hydrophilic surface: 139.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02496781
NCID-ZINC05766224