MMsINC Database Search


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

MMsINC code: MMs02610582

Type: Neutral
Formula: C₁₇H₁₅ClN₄

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1cccnc1)C

InChI:

InChI=1/C17H15ClN4/c1-12-21-16(14-3-2-8-19-11-14)9-17(22-12)20-10-13-4-6-15(18)7-5-13/h2-9,11H,10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3321 kcal/mol

Physical Properties
Molecular Weight: 310.788 g/mol	logS: -4.02698	SlogP: 4.37892	Reactive groups: 0

Topological Properties
Globularity: 0.0476101	Sterimol/B1: 2.11358	Sterimol/B2: 3.6172	Sterimol/B3: 3.6204
Sterimol/B4: 9.1327	Sterimol/L: 18.0045

Surface and Volume Properties
Accessible surface: 572.086	Positive charged surface: 329.819	Negative charged surface: 236.675	Volume: 298.25
Hydrophobic surface: 489.003	Hydrophilic surface: 83.083

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.