MMsINC Database Search


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MMsINC code: MMs00539402

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₄O

SMILES:

Clc1cc(Cl)ccc1C1N(NC(=O)NN1c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H16Cl2N4O/c21-14-11-12-17(18(22)13-14)19-25(15-7-3-1-4-8-15)23-20(27)24-26(19)16-9-5-2-6-10-16/h1-13,19H,(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.072 kcal/mol

Physical Properties
Molecular Weight: 399.281 g/mol	logS: -6.06384	SlogP: 5.2435	Reactive groups: 0

Topological Properties
Globularity: 0.345694	Sterimol/B1: 2.12557	Sterimol/B2: 3.63964	Sterimol/B3: 6.55703
Sterimol/B4: 10.1826	Sterimol/L: 13.8067

Surface and Volume Properties
Accessible surface: 597.184	Positive charged surface: 257.549	Negative charged surface: 339.635	Volume: 351
Hydrophobic surface: 523.936	Hydrophilic surface: 73.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.