MMsINC Database Search


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MMsINC code: MMs00572873

Type: Neutral
Formula: C₁₅H₁₀ClF₃N₄O

SMILES:

Clc1ccc(nc1)NC1(N=C(NC1=O)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C15H10ClF3N4O/c16-10-6-7-11(20-8-10)22-14(15(17,18)19)13(24)21-12(23-14)9-4-2-1-3-5-9/h1-8H,(H,20,22)(H,21,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.78 kcal/mol

Physical Properties
Molecular Weight: 354.719 g/mol	logS: -4.67909	SlogP: 3.402	Reactive groups: 1

Topological Properties
Globularity: 0.09764	Sterimol/B1: 3.27383	Sterimol/B2: 3.78139	Sterimol/B3: 4.03366
Sterimol/B4: 7.37141	Sterimol/L: 14.3756

Surface and Volume Properties
Accessible surface: 525.763	Positive charged surface: 226.042	Negative charged surface: 299.721	Volume: 277.125
Hydrophobic surface: 339.051	Hydrophilic surface: 186.712

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.