MMsINC Database Search


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MMsINC code: MMs00278314

Type: Ionized
Formula: C₁₁H₁₇N₂O₃+

SMILES:

o1c(ccc1[N+](=O)[O-])C[NH+]1CCCCCC1

InChI:

InChI=1/C11H16N2O3/c14-13(15)11-6-5-10(16-11)9-12-7-3-1-2-4-8-12/h5-6H,1-4,7-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0568 kcal/mol

Physical Properties
Molecular Weight: 225.268 g/mol	logS: -3.04092	SlogP: 1.4131	Reactive groups: 0

Topological Properties
Globularity: 0.145536	Sterimol/B1: 2.31854	Sterimol/B2: 2.71791	Sterimol/B3: 4.60103
Sterimol/B4: 5.44201	Sterimol/L: 13.3045

Surface and Volume Properties
Accessible surface: 436.624	Positive charged surface: 279.774	Negative charged surface: 156.85	Volume: 218.75
Hydrophobic surface: 316.828	Hydrophilic surface: 119.796

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

search links for this molecule:

Parent related molecule:

MMs00278313
ASINEX-ZINC02811241