MMsINC Database Search


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MMsINC code: MMs03217737

Type: Ionized
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1N1CCC([NH3+])CC1

InChI:

InChI=1/C11H15N3O2/c12-9-5-7-13(8-6-9)10-3-1-2-4-11(10)14(15)16/h1-4,9H,5-8,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0675 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -2.32187	SlogP: 0.8055	Reactive groups: 0

Topological Properties
Globularity: 0.128033	Sterimol/B1: 2.74746	Sterimol/B2: 3.37955	Sterimol/B3: 3.6528
Sterimol/B4: 5.99171	Sterimol/L: 12.5983

Surface and Volume Properties
Accessible surface: 415.877	Positive charged surface: 283.132	Negative charged surface: 132.745	Volume: 215.75
Hydrophobic surface: 279.984	Hydrophilic surface: 135.893

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03217736
PUBCHEM-ZINC05162260