MMsINC Database Search


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MMsINC code: MMs00048725

Type: Neutral
Formula: C₈H₇ClN₄

SMILES:

Clc1c2c(nc(nc2N)N)ccc1

InChI:

InChI=1/C8H7ClN4/c9-4-2-1-3-5-6(4)7(10)13-8(11)12-5/h1-3H,(H4,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.81832 kcal/mol

Physical Properties
Molecular Weight: 194.625 g/mol	logS: -3.22347	SlogP: 1.4476	Reactive groups: 0

Topological Properties
Globularity: 0.00627332	Sterimol/B1: 2.09714	Sterimol/B2: 2.12885	Sterimol/B3: 3.01996
Sterimol/B4: 6.02676	Sterimol/L: 10.7299

Surface and Volume Properties
Accessible surface: 351.942	Positive charged surface: 201.019	Negative charged surface: 145.516	Volume: 165
Hydrophobic surface: 178.364	Hydrophilic surface: 173.578

Pharmacophoric Properties
Hydrogen bond donors: 2	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.