MMsINC Database Search


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MMsINC code: MMs02819196

Type: Neutral
Formula: C₁₂H₉ClN₆

SMILES:

Clc1ccc(cc1)-c1nc2nc(nc(N)c2nc1)N

InChI:

InChI=1/C12H9ClN6/c13-7-3-1-6(2-4-7)8-5-16-9-10(14)18-12(15)19-11(9)17-8/h1-5H,(H4,14,15,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7362 kcal/mol

Physical Properties
Molecular Weight: 272.699 g/mol	logS: -4.30823	SlogP: 1.9046	Reactive groups: 0

Topological Properties
Globularity: 1.55012e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09898	Sterimol/B3: 3.27767
Sterimol/B4: 5.65871	Sterimol/L: 15.4215

Surface and Volume Properties
Accessible surface: 460.203	Positive charged surface: 262.953	Negative charged surface: 191.715	Volume: 234.375
Hydrophobic surface: 241.29	Hydrophilic surface: 218.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.