MMsINC Database Search


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MMsINC code: MMs00920417

Type: Neutral
Formula: C₆H₅ClN₄

SMILES:

Clc1cc2nc([nH]c2nc1)N

InChI:

InChI=1/C6H5ClN4/c7-3-1-4-5(9-2-3)11-6(8)10-4/h1-2H,(H3,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8654 kcal/mol

Physical Properties
Molecular Weight: 168.587 g/mol	logS: -2.84041	SlogP: 1.1935	Reactive groups: 0

Topological Properties
Globularity: 1.76314e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09865	Sterimol/B3: 2.55674
Sterimol/B4: 4.6025	Sterimol/L: 11.4691

Surface and Volume Properties
Accessible surface: 324.804	Positive charged surface: 194.128	Negative charged surface: 130.676	Volume: 140.75
Hydrophobic surface: 172.926	Hydrophilic surface: 151.878

Pharmacophoric Properties
Hydrogen bond donors: 4	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.