MMsINC Database Search


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MMsINC code: MMs02331543

Type: Ionized
Formula: C₁₂H₁₈ClN₂O₃+

SMILES:

ClCC[NH+](CCOc1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C12H17ClN2O3/c1-2-14(8-7-13)9-10-18-12-5-3-11(4-6-12)15(16)17/h3-6H,2,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6082 kcal/mol

Physical Properties
Molecular Weight: 273.74 g/mol	logS: -3.19148	SlogP: 1.1172	Reactive groups: 1

Topological Properties
Globularity: 0.111812	Sterimol/B1: 1.969	Sterimol/B2: 2.45017	Sterimol/B3: 5.49745
Sterimol/B4: 6.95492	Sterimol/L: 14.7961

Surface and Volume Properties
Accessible surface: 511.095	Positive charged surface: 279.887	Negative charged surface: 231.208	Volume: 258.25
Hydrophobic surface: 320.806	Hydrophilic surface: 190.289

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

MMs02331542
NCID-ZINC01702165