MMsINC Database Search


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

MMsINC code: MMs03649671

Type: Neutral
Formula: C₂₁H₁₈ClN₅O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCc2ccncc2)-c2n(ccc2)C)ccc1

InChI:

InChI=1/C21H18ClN5O/c1-26-11-3-6-19(26)18-13-20(21(28)24-14-15-7-9-23-10-8-15)27(25-18)17-5-2-4-16(22)12-17/h2-13H,14H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2631 kcal/mol

Physical Properties
Molecular Weight: 391.862 g/mol	logS: -3.7831	SlogP: 4.4818	Reactive groups: 0

Topological Properties
Globularity: 0.0711659	Sterimol/B1: 3.60039	Sterimol/B2: 3.76453	Sterimol/B3: 3.85851
Sterimol/B4: 11.5185	Sterimol/L: 14.5199

Surface and Volume Properties
Accessible surface: 671.808	Positive charged surface: 387.741	Negative charged surface: 284.067	Volume: 364.625
Hydrophobic surface: 580.153	Hydrophilic surface: 91.655

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.