MMsINC Database Search


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

MMsINC code: MMs02613289

Type: Neutral
Formula: C₁₇H₁₅ClN₄O

SMILES:

Clc1ccc(cc1)CNC(=O)c1ccc(nc1)-c1cn(nc1)C

InChI:

InChI=1/C17H15ClN4O/c1-22-11-14(10-21-22)16-7-4-13(9-19-16)17(23)20-8-12-2-5-15(18)6-3-12/h2-7,9-11H,8H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7556 kcal/mol

Physical Properties
Molecular Weight: 326.787 g/mol	logS: -3.50029	SlogP: 3.6911	Reactive groups: 0

Topological Properties
Globularity: 0.0336931	Sterimol/B1: 3.15949	Sterimol/B2: 3.61787	Sterimol/B3: 3.61868
Sterimol/B4: 7.31971	Sterimol/L: 18.402

Surface and Volume Properties
Accessible surface: 591.247	Positive charged surface: 348.78	Negative charged surface: 242.467	Volume: 307.25
Hydrophobic surface: 489.564	Hydrophilic surface: 101.683

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.