MMsINC Database Search


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MMsINC code: MMs00019539

Type: Tautomer
Formula: C₈H₁₀ClN₅

SMILES:

Clc1ccccc1NC(NC(N)=N)=N

InChI:

InChI=1/C8H10ClN5/c9-5-3-1-2-4-6(5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6679 kcal/mol

Physical Properties
Molecular Weight: 211.656 g/mol	logS: -2.89852	SlogP: 1.16974	Reactive groups: 0

Topological Properties
Globularity: 0.0257655	Sterimol/B1: 2.13041	Sterimol/B2: 2.53197	Sterimol/B3: 3.23378
Sterimol/B4: 6.41906	Sterimol/L: 13.0987

Surface and Volume Properties
Accessible surface: 399.091	Positive charged surface: 221.729	Negative charged surface: 177.363	Volume: 183.625
Hydrophobic surface: 214.887	Hydrophilic surface: 184.204

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Parent related molecule:

MMs00019538
ALFAAESAR-ZINC00089361