MMsINC Database Search


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MMsINC code: MMs01495289

Type: Neutral
Formula: C₁₇H₁₃Cl₂N₃O₃

SMILES:

Clc1cc(Cl)cc(C(OC(C(=O)Nc2ccccc2C#N)C)=O)c1N

InChI:

InChI=1/C17H13Cl2N3O3/c1-9(16(23)22-14-5-3-2-4-10(14)8-20)25-17(24)12-6-11(18)7-13(19)15(12)21/h2-7,9H,21H2,1H3,(H,22,23)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.007 kcal/mol

Physical Properties
Molecular Weight: 378.215 g/mol	logS: -5.63064	SlogP: 3.63128	Reactive groups: 0

Topological Properties
Globularity: 0.049683	Sterimol/B1: 2.13891	Sterimol/B2: 3.68608	Sterimol/B3: 5.26641
Sterimol/B4: 7.35887	Sterimol/L: 17.6798

Surface and Volume Properties
Accessible surface: 608.091	Positive charged surface: 274.056	Negative charged surface: 334.035	Volume: 321.375
Hydrophobic surface: 424.663	Hydrophilic surface: 183.428

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

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Ions/Tautomers related molecules: no related molecules available.