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MMsINC code: MMs01914649

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₆O₂

SMILES:

Clc1cccc(Cl)c1Cn1c2c(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)20-7-6-19)8-9-10(17)4-3-5-11(9)18/h3-5H,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)=57.7563 kcal/mol

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

Topological Properties
Globularity: 0.11919	Sterimol/B1: 2.23447	Sterimol/B2: 2.74303	Sterimol/B3: 4.7403
Sterimol/B4: 10.5333	Sterimol/L: 14.9766

Surface and Volume Properties
Accessible surface: 584.42	Positive charged surface: 412.294	Negative charged surface: 172.126	Volume: 332.875
Hydrophobic surface: 421.279	Hydrophilic surface: 163.141

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

MMs01914650
IBS-ZINC05026585