MMsINC Database Search


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MMsINC code: MMs01210620

Type: Ionized
Formula: C₁₆H₁₈ClN₂O₂-

SMILES:

Clc1ccc(-n2nc(C(C)C)c(C(=O)[O-])c2C(C)C)cc1

InChI:

InChI=1/C16H19ClN2O2/c1-9(2)14-13(16(20)21)15(10(3)4)19(18-14)12-7-5-11(17)6-8-12/h5-10H,1-4H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5652 kcal/mol

Physical Properties
Molecular Weight: 305.785 g/mol	logS: -3.93679	SlogP: 3.136	Reactive groups: 0

Topological Properties
Globularity: 0.140999	Sterimol/B1: 2.67783	Sterimol/B2: 4.244	Sterimol/B3: 4.80138
Sterimol/B4: 6.57506	Sterimol/L: 13.8737

Surface and Volume Properties
Accessible surface: 532.983	Positive charged surface: 272.678	Negative charged surface: 260.305	Volume: 291.375
Hydrophobic surface: 398.65	Hydrophilic surface: 134.333

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

MMs01210619
COMGENEX-ZINC06801282