MMsINC Database Search


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MMsINC code: MMs02817575

Type: Neutral
Formula: C₇H₄Cl₃N₅

SMILES:

ClC(n1c2ncnc(N)c2nc1)=C(Cl)Cl

InChI:

InChI=1/C7H4Cl3N5/c8-4(9)5(10)15-2-14-3-6(11)12-1-13-7(3)15/h1-2H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0979 kcal/mol

Physical Properties
Molecular Weight: 264.503 g/mol	logS: -4.44277	SlogP: 2.3174	Reactive groups: 0

Topological Properties
Globularity: 0.0545678	Sterimol/B1: 2.52995	Sterimol/B2: 3.5857	Sterimol/B3: 3.76657
Sterimol/B4: 5.90979	Sterimol/L: 12.6721

Surface and Volume Properties
Accessible surface: 404.752	Positive charged surface: 179.556	Negative charged surface: 225.196	Volume: 192.875
Hydrophobic surface: 242.49	Hydrophilic surface: 162.262

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.