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MMsINC code: MMs01914351

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₆O₂

SMILES:

Clc1cc(Cl)ccc1Cn1c2c(nc1NCCN)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C16H18Cl2N6O2/c1-22-13-12(14(25)23(2)16(22)26)24(15(21-13)20-6-5-19)8-9-3-4-10(17)7-11(9)18/h3-4,7H,5-6,8,19H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0513 kcal/mol

Physical Properties
Molecular Weight: 397.266 g/mol	logS: -4.01437	SlogP: 2.517	Reactive groups: 0

Topological Properties
Globularity: 0.105643	Sterimol/B1: 2.27863	Sterimol/B2: 3.32246	Sterimol/B3: 4.97647
Sterimol/B4: 11.6799	Sterimol/L: 14.9425

Surface and Volume Properties
Accessible surface: 600.705	Positive charged surface: 397.105	Negative charged surface: 203.6	Volume: 336.625
Hydrophobic surface: 437.313	Hydrophilic surface: 163.392

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

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Ions/Tautomers related molecules

MMs01914352
IBS-ZINC05026455