MMsINC Database Search


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

MMsINC code: MMs00751462

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₃O₂

SMILES:

Clc1c(cccc1Cl)\C=N\N=C\c1c(O)c(ncc1CO)C

InChI:

InChI=1/C15H13Cl2N3O2/c1-9-15(22)12(11(8-21)5-18-9)7-20-19-6-10-3-2-4-13(16)14(10)17/h2-7,21-22H,8H2,1H3/b19-6+,20-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7879 kcal/mol

Physical Properties
Molecular Weight: 338.194 g/mol	logS: -3.4258	SlogP: 3.61412	Reactive groups: 0

Topological Properties
Globularity: 0.00667878	Sterimol/B1: 2.08642	Sterimol/B2: 2.46235	Sterimol/B3: 2.51718
Sterimol/B4: 8.58868	Sterimol/L: 15.7494

Surface and Volume Properties
Accessible surface: 557.808	Positive charged surface: 334.07	Negative charged surface: 223.738	Volume: 291.125
Hydrophobic surface: 424.142	Hydrophilic surface: 133.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.