MMsINC Database Search


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MMsINC code: MMs03019444

Type: Ionized
Formula: C₉H₁₃Cl₂N₂O+

SMILES:

Clc1cc(cc(Cl)c1N)C(O)C[NH2+]C

InChI:

InChI=1/C9H12Cl2N2O/c1-13-4-8(14)5-2-6(10)9(12)7(11)3-5/h2-3,8,13-14H,4,12H2,1H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1504 kcal/mol

Physical Properties
Molecular Weight: 236.122 g/mol	logS: -2.08791	SlogP: 0.8977	Reactive groups: 0

Topological Properties
Globularity: 0.0915862	Sterimol/B1: 2.40427	Sterimol/B2: 4.44153	Sterimol/B3: 4.69059
Sterimol/B4: 5.01737	Sterimol/L: 13.1945

Surface and Volume Properties
Accessible surface: 432.953	Positive charged surface: 264.989	Negative charged surface: 167.964	Volume: 208.75
Hydrophobic surface: 291.86	Hydrophilic surface: 141.093

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03019443
PUBCHEM-ZINC03602702