MMsINC Database Search


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MMsINC code: MMs00286393

Type: Ionized
Formula: C₁₀H₁₅N₂O₃+

SMILES:

OC(C[NH2+]CC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H14N2O3/c1-2-11-7-10(13)8-3-5-9(6-4-8)12(14)15/h3-6,10-11,13H,2,7H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8874 kcal/mol

Physical Properties
Molecular Weight: 211.241 g/mol	logS: -2.01589	SlogP: 0.307	Reactive groups: 0

Topological Properties
Globularity: 0.0603132	Sterimol/B1: 3.19923	Sterimol/B2: 3.50461	Sterimol/B3: 3.75376
Sterimol/B4: 4.1719	Sterimol/L: 15.1619

Surface and Volume Properties
Accessible surface: 435.428	Positive charged surface: 266.819	Negative charged surface: 168.609	Volume: 205.25
Hydrophobic surface: 263.184	Hydrophilic surface: 172.244

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

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:

MMs00286392
ASINEX-ZINC03123740