MMsINC Database Search


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MMsINC code: MMs01671053

Type: Neutral
Formula: C₁₈H₁₃ClF₄N₄

SMILES:

Clc1ccc(cc1)C1n2nc(nc2NC(C1)c1ccc(F)cc1)C(F)(F)F

InChI:

InChI=1/C18H13ClF4N4/c19-12-5-1-11(2-6-12)15-9-14(10-3-7-13(20)8-4-10)24-17-25-16(18(21,22)23)26-27(15)17/h1-8,14-15H,9H2,(H,24,25,26)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.247 kcal/mol

Physical Properties
Molecular Weight: 396.775 g/mol	logS: -6.07964	SlogP: 5.7382	Reactive groups: 0

Topological Properties
Globularity: 0.244129	Sterimol/B1: 3.34976	Sterimol/B2: 3.45889	Sterimol/B3: 4.67932
Sterimol/B4: 8.22855	Sterimol/L: 14.6676

Surface and Volume Properties
Accessible surface: 579.753	Positive charged surface: 228.002	Negative charged surface: 351.751	Volume: 316.125
Hydrophobic surface: 403.658	Hydrophilic surface: 176.095

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

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.