MMsINC Database Search


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MMsINC code: MMs02220220

Type: Neutral
Formula: C₁₁H₁₂ClN₅

SMILES:

Clc1c(nc(nc1N)N)Nc1ccc(cc1)C

InChI:

InChI=1/C11H12ClN5/c1-6-2-4-7(5-3-6)15-10-8(12)9(13)16-11(14)17-10/h2-5H,1H3,(H5,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2665 kcal/mol

Physical Properties
Molecular Weight: 249.705 g/mol	logS: -3.78229	SlogP: 2.34642	Reactive groups: 0

Topological Properties
Globularity: 0.026308	Sterimol/B1: 2.64336	Sterimol/B2: 2.68843	Sterimol/B3: 4.22005
Sterimol/B4: 5.40948	Sterimol/L: 14.0846

Surface and Volume Properties
Accessible surface: 457.439	Positive charged surface: 277.366	Negative charged surface: 180.073	Volume: 223.625
Hydrophobic surface: 275.112	Hydrophilic surface: 182.327

Pharmacophoric Properties
Hydrogen bond donors: 3	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.