MMsINC Database Search


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MMsINC code: MMs00055302

Type: Neutral
Formula: C₁₆H₁₁Cl₃N₄O

SMILES:

Clc1n(cnc1Cl)-c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H11Cl3N4O/c17-10-1-3-11(4-2-10)21-16(24)22-12-5-7-13(8-6-12)23-9-20-14(18)15(23)19/h1-9H,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3644 kcal/mol

Physical Properties
Molecular Weight: 381.65 g/mol	logS: -6.39953	SlogP: 5.4765	Reactive groups: 0

Topological Properties
Globularity: 0.027202	Sterimol/B1: 2.14145	Sterimol/B2: 3.58255	Sterimol/B3: 4.09105
Sterimol/B4: 4.21561	Sterimol/L: 20.1046

Surface and Volume Properties
Accessible surface: 598.76	Positive charged surface: 247.651	Negative charged surface: 351.109	Volume: 314.375
Hydrophobic surface: 507.515	Hydrophilic surface: 91.245

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

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Ions/Tautomers related molecules: no related molecules available.