MMsINC Database Search


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

MMsINC code: MMs01935261

Type: Neutral
Formula: C₁₇H₁₂ClN₃O₂

SMILES:

Clc1cc(Nc2ncnc3c2oc2c3cccc2)ccc1OC

InChI:

InChI=1/C17H12ClN3O2/c1-22-14-7-6-10(8-12(14)18)21-17-16-15(19-9-20-17)11-4-2-3-5-13(11)23-16/h2-9H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6543 kcal/mol

Physical Properties
Molecular Weight: 325.755 g/mol	logS: -6.2648	SlogP: 4.7816	Reactive groups: 0

Topological Properties
Globularity: 0.0156533	Sterimol/B1: 2.52613	Sterimol/B2: 3.62361	Sterimol/B3: 3.83277
Sterimol/B4: 5.89054	Sterimol/L: 17.8013

Surface and Volume Properties
Accessible surface: 544.818	Positive charged surface: 330.186	Negative charged surface: 208.926	Volume: 287.5
Hydrophobic surface: 449.36	Hydrophilic surface: 95.458

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.