MMsINC Database Search


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MMsINC code: MMs00176406

Type: Neutral
Formula: C₁₅H₁₀ClIN₂O₂

SMILES:

Ic1cc(Cl)cc(C(=O)Nc2ccc(cc2)CC#N)c1O

InChI:

InChI=1/C15H10ClIN2O2/c16-10-7-12(14(20)13(17)8-10)15(21)19-11-3-1-9(2-4-11)5-6-18/h1-4,7-8,20H,5H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1158 kcal/mol

Physical Properties
Molecular Weight: 412.614 g/mol	logS: -5.13113	SlogP: 3.96855	Reactive groups: 0

Topological Properties
Globularity: 0.0233199	Sterimol/B1: 2.29992	Sterimol/B2: 4.01327	Sterimol/B3: 4.37346
Sterimol/B4: 5.8334	Sterimol/L: 17.0921

Surface and Volume Properties
Accessible surface: 552.154	Positive charged surface: 227.51	Negative charged surface: 324.644	Volume: 288
Hydrophobic surface: 410.038	Hydrophilic surface: 142.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.