MMsINC Database Search


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MMsINC code: MMs00052099

Type: Neutral
Formula: C₁₅H₇ClF₆N₂O₂

SMILES:

Clc1ncccc1C(O\N=C\c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=O

InChI:

InChI=1/C15H7ClF6N2O2/c16-12-11(2-1-3-23-12)13(25)26-24-7-8-4-9(14(17,18)19)6-10(5-8)15(20,21)22/h1-7H/b24-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.591 kcal/mol

Physical Properties
Molecular Weight: 396.674 g/mol	logS: -5.58273	SlogP: 5.5865	Reactive groups: 0

Topological Properties
Globularity: 0.00841204	Sterimol/B1: 2.63769	Sterimol/B2: 2.81426	Sterimol/B3: 3.56087
Sterimol/B4: 6.31902	Sterimol/L: 16.8125

Surface and Volume Properties
Accessible surface: 568.858	Positive charged surface: 194.445	Negative charged surface: 374.413	Volume: 285.125
Hydrophobic surface: 284.043	Hydrophilic surface: 284.815

Pharmacophoric Properties
Hydrogen bond donors: 0	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.