MMsINC Database Search


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MMsINC code: MMs02113569

Type: Tautomer
Formula: C₁₇H₁₀ClF₃N₆

SMILES:

Clc1cc(cnc1-n1ncnc1-c1ccccc1-n1ccnc1)C(F)(F)F

InChI:

InChI=1/C17H10ClF3N6/c18-13-7-11(17(19,20)21)8-23-16(13)27-15(24-9-25-27)12-3-1-2-4-14(12)26-6-5-22-10-26/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.267 kcal/mol

Physical Properties
Molecular Weight: 390.756 g/mol	logS: -5.55296	SlogP: 4.4987	Reactive groups: 0

Topological Properties
Globularity: 0.128756	Sterimol/B1: 2.271	Sterimol/B2: 2.99506	Sterimol/B3: 5.27324
Sterimol/B4: 8.31564	Sterimol/L: 14.8857

Surface and Volume Properties
Accessible surface: 553.261	Positive charged surface: 277.68	Negative charged surface: 275.581	Volume: 312.5
Hydrophobic surface: 367.076	Hydrophilic surface: 186.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs02113568
KEYORGANICS-ZINC03134662