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MMsINC code: MMs00282705

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₄O

SMILES:

Clc1cc(NC(=O)N(Cc2cccnc2)CCC#N)ccc1Cl

InChI:

InChI=1/C16H14Cl2N4O/c17-14-5-4-13(9-15(14)18)21-16(23)22(8-2-6-19)11-12-3-1-7-20-10-12/h1,3-5,7,9-10H,2,8,11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5044 kcal/mol

Physical Properties
Molecular Weight: 349.221 g/mol	logS: -3.55983	SlogP: 4.60258	Reactive groups: 0

Topological Properties
Globularity: 0.134618	Sterimol/B1: 2.5373	Sterimol/B2: 3.45556	Sterimol/B3: 4.85622
Sterimol/B4: 10.2694	Sterimol/L: 15.1689

Surface and Volume Properties
Accessible surface: 574.162	Positive charged surface: 299.212	Negative charged surface: 274.949	Volume: 309.75
Hydrophobic surface: 450.79	Hydrophilic surface: 123.372

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.