MMsINC Database Search


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MMsINC code: MMs01643590

Type: Neutral
Formula: C₁₅H₁₃ClF₃N₃O

SMILES:

Clc1cc(cnc1N\N=C\c1ccc(OCC)cc1)C(F)(F)F

InChI:

InChI=1/C15H13ClF3N3O/c1-2-23-12-5-3-10(4-6-12)8-21-22-14-13(16)7-11(9-20-14)15(17,18)19/h3-9H,2H2,1H3,(H,20,22)/b21-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4842 kcal/mol

Physical Properties
Molecular Weight: 343.736 g/mol	logS: -4.22846	SlogP: 4.91	Reactive groups: 0

Topological Properties
Globularity: 0.00715377	Sterimol/B1: 2.37446	Sterimol/B2: 2.81562	Sterimol/B3: 3.03053
Sterimol/B4: 6.65297	Sterimol/L: 18.066

Surface and Volume Properties
Accessible surface: 576.196	Positive charged surface: 286.597	Negative charged surface: 289.599	Volume: 288.25
Hydrophobic surface: 388.271	Hydrophilic surface: 187.925

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

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Ions/Tautomers related molecules: no related molecules available.