MMsINC Database Search


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MMsINC code: MMs00053289

Type: Neutral
Formula: C₁₇H₁₀Cl₃FN₄O

SMILES:

Clc1c(nc(Cl)nc1Cl)Nc1cc(NC(=O)c2ccc(F)cc2)ccc1

InChI:

InChI=1/C17H10Cl3FN4O/c18-13-14(19)24-17(20)25-15(13)22-11-2-1-3-12(8-11)23-16(26)9-4-6-10(21)7-5-9/h1-8H,(H,23,26)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1242 kcal/mol

Physical Properties
Molecular Weight: 411.651 g/mol	logS: -7.60016	SlogP: 5.5718	Reactive groups: 1

Topological Properties
Globularity: 0.031986	Sterimol/B1: 2.47458	Sterimol/B2: 3.68167	Sterimol/B3: 4.51972
Sterimol/B4: 7.7024	Sterimol/L: 18.5934

Surface and Volume Properties
Accessible surface: 610.599	Positive charged surface: 222.712	Negative charged surface: 387.887	Volume: 327
Hydrophobic surface: 516.705	Hydrophilic surface: 93.894

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

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Ions/Tautomers related molecules: no related molecules available.