MMsINC Database Search


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MMsINC code: MMs02104072

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₄O

SMILES:

Clc1ccc(NC(=O)c2nc(n(n2)-c2ccc(Cl)cc2)C)cc1

InChI:

InChI=1/C16H12Cl2N4O/c1-10-19-15(16(23)20-13-6-2-11(17)3-7-13)21-22(10)14-8-4-12(18)5-9-14/h2-9H,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.813 kcal/mol

Physical Properties
Molecular Weight: 347.205 g/mol	logS: -4.96393	SlogP: 4.13482	Reactive groups: 0

Topological Properties
Globularity: 0.0306226	Sterimol/B1: 2.34182	Sterimol/B2: 2.91863	Sterimol/B3: 2.96028
Sterimol/B4: 6.7757	Sterimol/L: 19.8002

Surface and Volume Properties
Accessible surface: 578.796	Positive charged surface: 246.802	Negative charged surface: 331.994	Volume: 301.375
Hydrophobic surface: 494.851	Hydrophilic surface: 83.945

Pharmacophoric Properties
Hydrogen bond donors: 1	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.