MMsINC Database Search


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MMsINC code: MMs02331576

Type: Neutral
Formula: C₁₂H₁₃ClF₃N₅

SMILES:

Clc1ccc(N2C(N=C(N=C2N)N)(C)C)cc1C(F)(F)F

InChI:

InChI=1/C12H13ClF3N5/c1-11(2)20-9(17)19-10(18)21(11)6-3-4-8(13)7(5-6)12(14,15)16/h3-5H,1-2H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.49688 kcal/mol

Physical Properties
Molecular Weight: 319.718 g/mol	logS: -4.60231	SlogP: 2.8558	Reactive groups: 0

Topological Properties
Globularity: 0.265292	Sterimol/B1: 2.30964	Sterimol/B2: 3.36615	Sterimol/B3: 5.17943
Sterimol/B4: 6.72496	Sterimol/L: 13.2296

Surface and Volume Properties
Accessible surface: 487.177	Positive charged surface: 242.702	Negative charged surface: 244.474	Volume: 257.125
Hydrophobic surface: 202.509	Hydrophilic surface: 284.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.