MMsINC Database Search


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MMsINC code: MMs01203631

Type: Ionized
Formula: C₁₅H₁₆ClN₂O₂-

SMILES:

Clc1cc(-n2nc(CC(C)C)c(C(=O)[O-])c2C)ccc1

InChI:

InChI=1/C15H17ClN2O2/c1-9(2)7-13-14(15(19)20)10(3)18(17-13)12-6-4-5-11(16)8-12/h4-6,8-9H,7H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3856 kcal/mol

Physical Properties
Molecular Weight: 291.758 g/mol	logS: -4.36192	SlogP: 2.39609	Reactive groups: 0

Topological Properties
Globularity: 0.0638337	Sterimol/B1: 3.03352	Sterimol/B2: 3.11035	Sterimol/B3: 3.76211
Sterimol/B4: 8.83733	Sterimol/L: 13.81

Surface and Volume Properties
Accessible surface: 516.24	Positive charged surface: 266.323	Negative charged surface: 249.917	Volume: 275.875
Hydrophobic surface: 399.997	Hydrophilic surface: 116.243

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:

MMs01203630
COMGENEX-ZINC06770571