MMsINC Database Search


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MMsINC code: MMs02222399

Type: Neutral
Formula: C₈H₉Cl₂N₃

SMILES:

Clc1cccc(Cl)c1N=NN(C)C

InChI:

InChI=1/C8H9Cl2N3/c1-13(2)12-11-8-6(9)4-3-5-7(8)10/h3-5H,1-2H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3942 kcal/mol

Physical Properties
Molecular Weight: 218.087 g/mol	logS: -2.69527	SlogP: 3.5537	Reactive groups: 0

Topological Properties
Globularity: 0.0163064	Sterimol/B1: 2.37535	Sterimol/B2: 2.51572	Sterimol/B3: 3.63955
Sterimol/B4: 5.73717	Sterimol/L: 12.2012

Surface and Volume Properties
Accessible surface: 401.128	Positive charged surface: 228.939	Negative charged surface: 172.189	Volume: 189.125
Hydrophobic surface: 399.743	Hydrophilic surface: 1.385

Pharmacophoric Properties
Hydrogen bond donors: 0	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.