MMsINC Database Search


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

MMsINC code: MMs02610748

Type: Neutral
Formula: C₂₁H₁₆ClN₅

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ccncc1)-c1ncccc1

InChI:

InChI=1/C21H16ClN5/c22-17-6-4-15(5-7-17)14-25-20-13-19(16-8-11-23-12-9-16)26-21(27-20)18-3-1-2-10-24-18/h1-13H,14H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3007 kcal/mol

Physical Properties
Molecular Weight: 373.847 g/mol	logS: -5.43101	SlogP: 5.1325	Reactive groups: 0

Topological Properties
Globularity: 0.039306	Sterimol/B1: 2.50296	Sterimol/B2: 3.61822	Sterimol/B3: 3.619
Sterimol/B4: 11.9066	Sterimol/L: 17.7967

Surface and Volume Properties
Accessible surface: 651.054	Positive charged surface: 382.452	Negative charged surface: 263.067	Volume: 350.75
Hydrophobic surface: 563.146	Hydrophilic surface: 87.908

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.