MMsINC Database Search


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MMsINC code: MMs02457973

Type: Ionized
Formula: C₁₀H₁₆N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1NCC[NH+](C)C

InChI:

InChI=1/C10H15N3O2/c1-12(2)8-7-11-9-5-3-4-6-10(9)13(14)15/h3-6,11H,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7463 kcal/mol

Physical Properties
Molecular Weight: 210.257 g/mol	logS: -1.84507	SlogP: 0.1512	Reactive groups: 0

Topological Properties
Globularity: 0.0398887	Sterimol/B1: 2.42169	Sterimol/B2: 3.25136	Sterimol/B3: 3.71549
Sterimol/B4: 5.95956	Sterimol/L: 13.7247

Surface and Volume Properties
Accessible surface: 439.359	Positive charged surface: 300.4	Negative charged surface: 138.96	Volume: 211
Hydrophobic surface: 301.446	Hydrophilic surface: 137.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02457972
NCID-ZINC05389662