MMsINC Database Search


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

MMsINC code: MMs01206082

Type: Neutral
Formula: C₂₀H₁₆ClN₃O

SMILES:

Clc1cc2nc(nc(NC(C)c3ccccc3)c2cc1)-c1occc1

InChI:

InChI=1/C20H16ClN3O/c1-13(14-6-3-2-4-7-14)22-19-16-10-9-15(21)12-17(16)23-20(24-19)18-8-5-11-25-18/h2-13H,1H3,(H,22,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.805 kcal/mol

Physical Properties
Molecular Weight: 349.821 g/mol	logS: -7.32465	SlogP: 5.8118	Reactive groups: 0

Topological Properties
Globularity: 0.0595364	Sterimol/B1: 2.11383	Sterimol/B2: 5.13574	Sterimol/B3: 5.21734
Sterimol/B4: 9.00921	Sterimol/L: 15.505

Surface and Volume Properties
Accessible surface: 608.544	Positive charged surface: 291.235	Negative charged surface: 312.157	Volume: 325.875
Hydrophobic surface: 546.342	Hydrophilic surface: 62.202

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.