MMsINC Database Search


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

MMsINC code: MMs03451787

Type: Neutral
Formula: C₁₇H₁₃ClN₆

SMILES:

Clc1ccccc1Cc1nc(nc(n1)N)Nc1ccc(cc1)C#N

InChI:

InChI=1/C17H13ClN6/c18-14-4-2-1-3-12(14)9-15-22-16(20)24-17(23-15)21-13-7-5-11(10-19)6-8-13/h1-8H,9H2,(H3,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6544 kcal/mol

Physical Properties
Molecular Weight: 336.786 g/mol	logS: -5.71485	SlogP: 3.31325	Reactive groups: 0

Topological Properties
Globularity: 0.0977769	Sterimol/B1: 2.86012	Sterimol/B2: 4.95778	Sterimol/B3: 5.10537
Sterimol/B4: 5.17154	Sterimol/L: 17.037

Surface and Volume Properties
Accessible surface: 579.736	Positive charged surface: 328.796	Negative charged surface: 250.94	Volume: 303.5
Hydrophobic surface: 374.999	Hydrophilic surface: 204.737

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.