MMsINC Database Search


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

MMsINC code: MMs02295761

Type: Neutral
Formula: C₁₇H₁₃ClN₆

SMILES:

Clc1[nH]nc(c1)-c1nc2c(nc1NCc1cccnc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.158 kcal/mol

Physical Properties
Molecular Weight: 336.786 g/mol	logS: -3.14713	SlogP: 3.9468	Reactive groups: 0

Topological Properties
Globularity: 0.04855	Sterimol/B1: 3.33342	Sterimol/B2: 3.81563	Sterimol/B3: 3.89842
Sterimol/B4: 9.18764	Sterimol/L: 16.1683

Surface and Volume Properties
Accessible surface: 583.857	Positive charged surface: 333.806	Negative charged surface: 250.051	Volume: 302.25
Hydrophobic surface: 471.148	Hydrophilic surface: 112.709

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.