MMsINC Database Search


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MMsINC code: MMs02100359

Type: Neutral
Formula: C₁₈H₁₃ClF₃N₃O₂

SMILES:

Clc1cc(cnc1-n1cccc1C(=O)Nc1ccc(OC)cc1)C(F)(F)F

InChI:

InChI=1/C18H13ClF3N3O2/c1-27-13-6-4-12(5-7-13)24-17(26)15-3-2-8-25(15)16-14(19)9-11(10-23-16)18(20,21)22/h2-10H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.422 kcal/mol

Physical Properties
Molecular Weight: 395.768 g/mol	logS: -4.56322	SlogP: 5.1169	Reactive groups: 0

Topological Properties
Globularity: 0.0591047	Sterimol/B1: 3.45075	Sterimol/B2: 3.73108	Sterimol/B3: 4.74091
Sterimol/B4: 8.6564	Sterimol/L: 14.5946

Surface and Volume Properties
Accessible surface: 603.118	Positive charged surface: 291.573	Negative charged surface: 311.545	Volume: 327
Hydrophobic surface: 436.743	Hydrophilic surface: 166.375

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.