MMsINC Database Search


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MMsINC code: MMs02001321

Type: Neutral
Formula: C₁₇H₁₂ClF₃N₄O

SMILES:

Clc1ccccc1CC1=NN=C(NC1=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H12ClF3N4O/c18-13-7-2-1-4-10(13)8-14-15(26)23-16(25-24-14)22-12-6-3-5-11(9-12)17(19,20)21/h1-7,9H,8H2,(H2,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4769 kcal/mol

Physical Properties
Molecular Weight: 380.757 g/mol	logS: -6.21736	SlogP: 4.16667	Reactive groups: 0

Topological Properties
Globularity: 0.099294	Sterimol/B1: 2.49064	Sterimol/B2: 3.70876	Sterimol/B3: 6.23092
Sterimol/B4: 7.2904	Sterimol/L: 13.7257

Surface and Volume Properties
Accessible surface: 575.113	Positive charged surface: 252.315	Negative charged surface: 322.799	Volume: 309
Hydrophobic surface: 362.546	Hydrophilic surface: 212.567

Pharmacophoric Properties
Hydrogen bond donors: 2	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.