MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01004144

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₅O₃

SMILES:

Clc1cccc(Cl)c1Cn1c2c(nc1NCC(O)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H19Cl2N5O3/c1-9(25)7-20-16-21-14-13(15(26)23(3)17(27)22(14)2)24(16)8-10-11(18)5-4-6-12(10)19/h4-6,9,25H,7-8H2,1-3H3,(H,20,21)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6157 kcal/mol

Physical Properties
Molecular Weight: 412.277 g/mol	logS: -4.44768	SlogP: 2.9391	Reactive groups: 0

Topological Properties
Globularity: 0.0965419	Sterimol/B1: 2.56686	Sterimol/B2: 3.55114	Sterimol/B3: 3.89585
Sterimol/B4: 9.01621	Sterimol/L: 14.9351

Surface and Volume Properties
Accessible surface: 595.976	Positive charged surface: 404.395	Negative charged surface: 191.581	Volume: 349.25
Hydrophobic surface: 448.249	Hydrophilic surface: 147.727

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.