MMsINC Database Search


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MMsINC code: MMs00182045

Type: Neutral
Formula: C₁₀H₈Cl₅FN₂O

SMILES:

Clc1c(NC(NC(=O)CF)C(Cl)(Cl)Cl)cccc1Cl

InChI:

InChI=1/C10H8Cl5FN2O/c11-5-2-1-3-6(8(5)12)17-9(10(13,14)15)18-7(19)4-16/h1-3,9,17H,4H2,(H,18,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0154 kcal/mol

Physical Properties
Molecular Weight: 368.45 g/mol	logS: -5.43467	SlogP: 4.6072	Reactive groups: 1

Topological Properties
Globularity: 0.204678	Sterimol/B1: 2.60303	Sterimol/B2: 3.72913	Sterimol/B3: 5.6788
Sterimol/B4: 6.43302	Sterimol/L: 12.6345

Surface and Volume Properties
Accessible surface: 503.543	Positive charged surface: 135.271	Negative charged surface: 368.272	Volume: 265.75
Hydrophobic surface: 261.034	Hydrophilic surface: 242.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.