MMsINC Database Search


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

MMsINC code: MMs01024637

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂

SMILES:

Clc1cc(Nc2ncnc(Nc3ccc(OC)cc3)c2)c(OC)cc1

InChI:

InChI=1/C18H17ClN4O2/c1-24-14-6-4-13(5-7-14)22-17-10-18(21-11-20-17)23-15-9-12(19)3-8-16(15)25-2/h3-11H,1-2H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.342 kcal/mol

Physical Properties
Molecular Weight: 356.813 g/mol	logS: -4.98595	SlogP: 4.6344	Reactive groups: 0

Topological Properties
Globularity: 0.0424045	Sterimol/B1: 2.56252	Sterimol/B2: 4.58326	Sterimol/B3: 4.84769
Sterimol/B4: 5.52623	Sterimol/L: 18.5899

Surface and Volume Properties
Accessible surface: 620.145	Positive charged surface: 414.683	Negative charged surface: 205.463	Volume: 325.125
Hydrophobic surface: 519.908	Hydrophilic surface: 100.237

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.