MMsINC Database Search


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MMsINC code: MMs02769252

Type: Neutral
Formula: C₁₅H₁₁ClF₃N₅

SMILES:

Clc1ccc(cc1)-c1nc(n(c1)-c1nc(cc(n1)N)C)C(F)(F)F

InChI:

InChI=1/C15H11ClF3N5/c1-8-6-12(20)23-14(21-8)24-7-11(22-13(24)15(17,18)19)9-2-4-10(16)5-3-9/h2-7H,1H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8081 kcal/mol

Physical Properties
Molecular Weight: 353.735 g/mol	logS: -5.57494	SlogP: 4.20362	Reactive groups: 0

Topological Properties
Globularity: 0.00822597	Sterimol/B1: 2.01717	Sterimol/B2: 2.51266	Sterimol/B3: 2.76603
Sterimol/B4: 8.74441	Sterimol/L: 16.766

Surface and Volume Properties
Accessible surface: 549.833	Positive charged surface: 253.89	Negative charged surface: 295.942	Volume: 283.5
Hydrophobic surface: 356.227	Hydrophilic surface: 193.606

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.