MMsINC Database Search


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MMsINC code: MMs02109143

Type: Neutral
Formula: C₁₆H₁₁ClF₃N₃

SMILES:

Clc1cc2ncnc(NCc3ccccc3C(F)(F)F)c2cc1

InChI:

InChI=1/C16H11ClF3N3/c17-11-5-6-12-14(7-11)22-9-23-15(12)21-8-10-3-1-2-4-13(10)16(18,19)20/h1-7,9H,8H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0871 kcal/mol

Physical Properties
Molecular Weight: 337.732 g/mol	logS: -5.80088	SlogP: 5.492	Reactive groups: 0

Topological Properties
Globularity: 0.126211	Sterimol/B1: 2.43852	Sterimol/B2: 4.39568	Sterimol/B3: 5.55698
Sterimol/B4: 6.23632	Sterimol/L: 15.2553

Surface and Volume Properties
Accessible surface: 525.072	Positive charged surface: 230.881	Negative charged surface: 289.06	Volume: 276.625
Hydrophobic surface: 368.327	Hydrophilic surface: 156.745

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.