MMsINC Database Search


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MMsINC code: MMs02819379

Type: Neutral
Formula: C₈H₇ClN₄

SMILES:

Clc1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C8H7ClN4/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/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)=-4.26854 kcal/mol

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

Topological Properties
Globularity: 1.56229e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09846	Sterimol/B3: 3.0377
Sterimol/B4: 5.99157	Sterimol/L: 11.8977

Surface and Volume Properties
Accessible surface: 358.231	Positive charged surface: 191.754	Negative charged surface: 160.941	Volume: 164.125
Hydrophobic surface: 177.501	Hydrophilic surface: 180.73

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.