MMsINC Database Search


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MMsINC code: MMs02085653

Type: Neutral
Formula: C₁₃H₁₆Cl₂N₆

SMILES:

Clc1cc(Cl)ccc1Nc1nc(nc(n1)NCC)NCC

InChI:

InChI=1/C13H16Cl2N6/c1-3-16-11-19-12(17-4-2)21-13(20-11)18-10-6-5-8(14)7-9(10)15/h5-7H,3-4H2,1-2H3,(H3,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-40.1147 kcal/mol

Physical Properties
Molecular Weight: 327.219 g/mol	logS: -5.59166	SlogP: 3.7856	Reactive groups: 0

Topological Properties
Globularity: 0.0330465	Sterimol/B1: 2.03489	Sterimol/B2: 3.07692	Sterimol/B3: 3.20453
Sterimol/B4: 10.4924	Sterimol/L: 16.2556

Surface and Volume Properties
Accessible surface: 567.521	Positive charged surface: 330.639	Negative charged surface: 236.882	Volume: 293
Hydrophobic surface: 401.723	Hydrophilic surface: 165.798

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.