MMsINC Database Search


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MMsINC code: MMs02343828

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₆

SMILES:

Clc1cc(Nc2nc(nc3n(ncc23)C)Nc2cc(Cl)ccc2)ccc1

InChI:

InChI=1/C18H14Cl2N6/c1-26-17-15(10-21-26)16(22-13-6-2-4-11(19)8-13)24-18(25-17)23-14-7-3-5-12(20)9-14/h2-10H,1H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.334 kcal/mol

Physical Properties
Molecular Weight: 385.258 g/mol	logS: -6.85119	SlogP: 5.5165	Reactive groups: 0

Topological Properties
Globularity: 0.039405	Sterimol/B1: 2.68475	Sterimol/B2: 3.06484	Sterimol/B3: 4.24344
Sterimol/B4: 9.00548	Sterimol/L: 15.687

Surface and Volume Properties
Accessible surface: 603.739	Positive charged surface: 320.721	Negative charged surface: 277.732	Volume: 334.5
Hydrophobic surface: 532.907	Hydrophilic surface: 70.832

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.