MMsINC Database Search


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MMsINC code: MMs01770038

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₅O

SMILES:

Clc1ccc(Cl)cc1-c1n[nH]c(c1)C(=O)N\N=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H17Cl2N5O/c1-26(2)14-6-3-12(4-7-14)11-22-25-19(27)18-10-17(23-24-18)15-9-13(20)5-8-16(15)21/h3-11H,1-2H3,(H,23,24)(H,25,27)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.191 kcal/mol

Physical Properties
Molecular Weight: 402.285 g/mol	logS: -5.91828	SlogP: 4.2134	Reactive groups: 0

Topological Properties
Globularity: 0.0020432	Sterimol/B1: 2.4568	Sterimol/B2: 2.51934	Sterimol/B3: 4.22296
Sterimol/B4: 5.87717	Sterimol/L: 22.365

Surface and Volume Properties
Accessible surface: 667.722	Positive charged surface: 368.791	Negative charged surface: 298.93	Volume: 360.125
Hydrophobic surface: 537.799	Hydrophilic surface: 129.923

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.