MMsINC Database Search


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MMsINC code: MMs01660752

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₄

SMILES:

Clc1cc(Cl)cnc1Nc1n(nc(c1)C)-c1ccccc1C

InChI:

InChI=1/C16H14Cl2N4/c1-10-5-3-4-6-14(10)22-15(7-11(2)21-22)20-16-13(18)8-12(17)9-19-16/h3-9H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.155 kcal/mol

Physical Properties
Molecular Weight: 333.222 g/mol	logS: -4.46593	SlogP: 4.93454	Reactive groups: 0

Topological Properties
Globularity: 0.0644509	Sterimol/B1: 2.38909	Sterimol/B2: 4.40974	Sterimol/B3: 5.03415
Sterimol/B4: 6.58268	Sterimol/L: 15.3638

Surface and Volume Properties
Accessible surface: 553.117	Positive charged surface: 265.811	Negative charged surface: 287.306	Volume: 299.625
Hydrophobic surface: 531.484	Hydrophilic surface: 21.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.