MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02315560

Type: Neutral
Formula: C₁₈H₁₃ClN₆

SMILES:

Clc1ccc(cc1)-c1nc2c(nc(nc2N)-c2ccccc2)nc1N

InChI:

InChI=1/C18H13ClN6/c19-12-8-6-10(7-9-12)13-15(20)24-18-14(22-13)16(21)23-17(25-18)11-4-2-1-3-5-11/h1-9H,(H4,20,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.903 kcal/mol

Physical Properties
Molecular Weight: 348.797 g/mol	logS: -6.70341	SlogP: 3.5716	Reactive groups: 0

Topological Properties
Globularity: 0.0135699	Sterimol/B1: 2.77817	Sterimol/B2: 2.88664	Sterimol/B3: 4.3389
Sterimol/B4: 5.49577	Sterimol/L: 19.5112

Surface and Volume Properties
Accessible surface: 577.598	Positive charged surface: 311.249	Negative charged surface: 257.308	Volume: 310.25
Hydrophobic surface: 387.898	Hydrophilic surface: 189.7

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.