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MMsINC code: MMs02403556

Type: Ionized
Formula: C₁₇H₁₇ClN₃O₂-

SMILES:

ClCCN(C)c1cc(C)c(N=Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C17H18ClN3O2/c1-12-11-13(21(2)10-9-18)7-8-15(12)19-20-16-6-4-3-5-14(16)17(22)23/h3-8,11H,9-10H2,1-2H3,(H,22,23)/p-1/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2469 kcal/mol

Physical Properties
Molecular Weight: 330.795 g/mol	logS: -4.36069	SlogP: 3.44892	Reactive groups: 1

Topological Properties
Globularity: 0.022212	Sterimol/B1: 2.32628	Sterimol/B2: 2.89669	Sterimol/B3: 3.02082
Sterimol/B4: 8.01229	Sterimol/L: 17.4465

Surface and Volume Properties
Accessible surface: 574.288	Positive charged surface: 303.446	Negative charged surface: 270.842	Volume: 314.5
Hydrophobic surface: 423.334	Hydrophilic surface: 150.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs02403555
NCID-ZINC04773902