MMsINC Database Search


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MMsINC code: MMs02117368

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₆

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C1CCN(CC1)c1nc(nc(Cl)c1)N

InChI:

InChI=1/C18H18Cl2N6/c19-13-3-1-11(2-4-13)14-9-15(25-24-14)12-5-7-26(8-6-12)17-10-16(20)22-18(21)23-17/h1-4,9-10,12H,5-8H2,(H,24,25)(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7907 kcal/mol

Physical Properties
Molecular Weight: 389.29 g/mol	logS: -5.86932	SlogP: 4.1397	Reactive groups: 0

Topological Properties
Globularity: 0.0531252	Sterimol/B1: 2.6006	Sterimol/B2: 3.32845	Sterimol/B3: 4.91066
Sterimol/B4: 5.39265	Sterimol/L: 20.5462

Surface and Volume Properties
Accessible surface: 636.343	Positive charged surface: 346.979	Negative charged surface: 289.364	Volume: 343.25
Hydrophobic surface: 459.61	Hydrophilic surface: 176.733

Pharmacophoric Properties
Hydrogen bond donors: 3	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.