MMsINC Database Search


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

MMsINC code: MMs00677946

Type: Neutral
Formula: C₂₁H₁₇ClN₄O

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc2nn(nc2cc1)-c1ccc(cc1)CC

InChI:

InChI=1/C21H17ClN4O/c1-2-14-6-9-18(10-7-14)26-24-19-11-8-17(13-20(19)25-26)23-21(27)15-4-3-5-16(22)12-15/h3-13H,2H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.212 kcal/mol

Physical Properties
Molecular Weight: 376.847 g/mol	logS: -6.56795	SlogP: 4.88857	Reactive groups: 0

Topological Properties
Globularity: 0.0114289	Sterimol/B1: 2.32388	Sterimol/B2: 3.56538	Sterimol/B3: 4.56219
Sterimol/B4: 5.41317	Sterimol/L: 22.0154

Surface and Volume Properties
Accessible surface: 649.561	Positive charged surface: 322.573	Negative charged surface: 326.988	Volume: 350.75
Hydrophobic surface: 547.544	Hydrophilic surface: 102.017

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.