MMsINC Database Search


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MMsINC code: MMs00440557

Type: Neutral
Formula: C₁₅H₁₈Cl₂N₆O₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCOc1nc(nc(n1)N)N(C)C

InChI:

InChI=1/C15H18Cl2N6O3/c1-23(2)14-20-13(18)21-15(22-14)25-6-5-19-12(24)8-26-11-4-3-9(16)7-10(11)17/h3-4,7H,5-6,8H2,1-2H3,(H,19,24)(H2,18,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.1982 kcal/mol

Physical Properties
Molecular Weight: 401.254 g/mol	logS: -5.43996	SlogP: 1.4006	Reactive groups: 0

Topological Properties
Globularity: 0.0442443	Sterimol/B1: 2.74051	Sterimol/B2: 3.61756	Sterimol/B3: 3.9544
Sterimol/B4: 7.31975	Sterimol/L: 19.727

Surface and Volume Properties
Accessible surface: 689.271	Positive charged surface: 451.626	Negative charged surface: 237.645	Volume: 344.375
Hydrophobic surface: 507.181	Hydrophilic surface: 182.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.