MMsINC Database Search


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MMsINC code: MMs02283522

Type: Neutral
Formula: C₁₁H₉ClN₆

SMILES:

Clc1ccc(-n2c3nc(nc(N)c3nc2)N)cc1

InChI:

InChI=1/C11H9ClN6/c12-6-1-3-7(4-2-6)18-5-15-8-9(13)16-11(14)17-10(8)18/h1-5H,(H4,13,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6556 kcal/mol

Physical Properties
Molecular Weight: 260.688 g/mol	logS: -4.27886	SlogP: 1.6333	Reactive groups: 0

Topological Properties
Globularity: 0.0486706	Sterimol/B1: 2.17134	Sterimol/B2: 3.44621	Sterimol/B3: 3.69479
Sterimol/B4: 5.94457	Sterimol/L: 14.4291

Surface and Volume Properties
Accessible surface: 457.094	Positive charged surface: 271.884	Negative charged surface: 185.21	Volume: 221.5
Hydrophobic surface: 256.753	Hydrophilic surface: 200.341

Pharmacophoric Properties
Hydrogen bond donors: 2	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.