MMsINC Database Search


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MMsINC code: MMs02224329

Type: Neutral
Formula: C₁₁H₇Cl₂N₅

SMILES:

Clc1cc(Cl)ccc1-n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H7Cl2N5/c12-6-1-2-8(7(13)3-6)18-5-17-9-10(14)15-4-16-11(9)18/h1-5H,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5084 kcal/mol

Physical Properties
Molecular Weight: 280.118 g/mol	logS: -4.69053	SlogP: 2.7045	Reactive groups: 0

Topological Properties
Globularity: 0.0766786	Sterimol/B1: 2.16961	Sterimol/B2: 3.39981	Sterimol/B3: 4.91777
Sterimol/B4: 5.21858	Sterimol/L: 14.5922

Surface and Volume Properties
Accessible surface: 448.138	Positive charged surface: 235.361	Negative charged surface: 212.777	Volume: 227.75
Hydrophobic surface: 295.825	Hydrophilic surface: 152.313

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.