MMsINC Database Search


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

MMsINC code: MMs02214283

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

n1cn(c-2ncnc-2c1N)Cc1ccccc1

InChI:

InChI=1/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5469 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -3.16599	SlogP: 1.6748	Reactive groups: 0

Topological Properties
Globularity: 0.141017	Sterimol/B1: 2.18876	Sterimol/B2: 4.154	Sterimol/B3: 4.90159
Sterimol/B4: 4.94353	Sterimol/L: 12.2057

Surface and Volume Properties
Accessible surface: 426.737	Positive charged surface: 263.978	Negative charged surface: 162.76	Volume: 215.375
Hydrophobic surface: 268.427	Hydrophilic surface: 158.31

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.