MMsINC Database Search


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

MMsINC code: MMs02323651

Type: Neutral
Formula: C₁₂H₁₀ClN₅

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2N

InChI:

InChI=1/C12H10ClN5/c13-9-3-1-8(2-4-9)6-18-12-10(5-17-18)11(14)15-7-16-12/h1-5,7H,6H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8295 kcal/mol

Physical Properties
Molecular Weight: 259.7 g/mol	logS: -3.7633	SlogP: 2.3766	Reactive groups: 0

Topological Properties
Globularity: 0.131492	Sterimol/B1: 2.93234	Sterimol/B2: 3.67835	Sterimol/B3: 4.46627
Sterimol/B4: 5.90163	Sterimol/L: 13.8217

Surface and Volume Properties
Accessible surface: 457.512	Positive charged surface: 278.693	Negative charged surface: 173.71	Volume: 230.5
Hydrophobic surface: 309.207	Hydrophilic surface: 148.305

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.