MMsINC Database Search


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MMsINC code: MMs01725160

Type: Neutral
Formula: C₁₇H₁₂ClF₃N₂O

SMILES:

Clc1cc2c(N(CC(F)(F)F)C(=O)CN=C2c2ccccc2)cc1

InChI:

InChI=1/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.978 kcal/mol

Physical Properties
Molecular Weight: 352.743 g/mol	logS: -5.61468	SlogP: 4.5062	Reactive groups: 0

Topological Properties
Globularity: 0.250814	Sterimol/B1: 3.70775	Sterimol/B2: 4.38211	Sterimol/B3: 5.15403
Sterimol/B4: 6.7906	Sterimol/L: 12.4857

Surface and Volume Properties
Accessible surface: 521.673	Positive charged surface: 227.28	Negative charged surface: 294.394	Volume: 286.875
Hydrophobic surface: 397.129	Hydrophilic surface: 124.544

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.