MMsINC Database Search


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

MMsINC code: MMs00779879

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₅O

SMILES:

Clc1ccc(cc1)CNc1nc(nn1C(=O)CC)NCc1ccc(Cl)cc1

InChI:

InChI=1/C19H19Cl2N5O/c1-2-17(27)26-19(23-12-14-5-9-16(21)10-6-14)24-18(25-26)22-11-13-3-7-15(20)8-4-13/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3283 kcal/mol

Physical Properties
Molecular Weight: 404.301 g/mol	logS: -6.27461	SlogP: 5.3921	Reactive groups: 0

Topological Properties
Globularity: 0.0613269	Sterimol/B1: 2.52408	Sterimol/B2: 3.61835	Sterimol/B3: 3.61889
Sterimol/B4: 10.333	Sterimol/L: 21.2047

Surface and Volume Properties
Accessible surface: 704.996	Positive charged surface: 374.952	Negative charged surface: 330.044	Volume: 366.5
Hydrophobic surface: 579.188	Hydrophilic surface: 125.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.