MMsINC Database Search


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

MMsINC code: MMs00865895

Type: Neutral
Formula: C₂₄H₁₈ClN₅

SMILES:

Clc1ccc(-n2cc(c3c2ncnc3NCc2ncccc2)-c2ccccc2)cc1

InChI:

InChI=1/C24H18ClN5/c25-18-9-11-20(12-10-18)30-15-21(17-6-2-1-3-7-17)22-23(28-16-29-24(22)30)27-14-19-8-4-5-13-26-19/h1-13,15-16H,14H2,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.186 kcal/mol

Physical Properties
Molecular Weight: 411.896 g/mol	logS: -7.46364	SlogP: 6.0144	Reactive groups: 0

Topological Properties
Globularity: 0.0582261	Sterimol/B1: 2.48154	Sterimol/B2: 3.50456	Sterimol/B3: 3.76092
Sterimol/B4: 9.26981	Sterimol/L: 19.709

Surface and Volume Properties
Accessible surface: 665.922	Positive charged surface: 382.857	Negative charged surface: 278.444	Volume: 384.625
Hydrophobic surface: 583.057	Hydrophilic surface: 82.865

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.