MMsINC Database Search


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

MMsINC code: MMs02315691

Type: Neutral
Formula: C₁₃H₁₃N₅

SMILES:

[nH]1nc2ncnc(N(Cc3ccccc3)C)c2c1

InChI:

InChI=1/C13H13N5/c1-18(8-10-5-3-2-4-6-10)13-11-7-16-17-12(11)14-9-15-13/h2-7,9H,8H2,1H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6681 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -3.34153	SlogP: 2.2557	Reactive groups: 0

Topological Properties
Globularity: 0.110893	Sterimol/B1: 2.58339	Sterimol/B2: 2.84243	Sterimol/B3: 4.84558
Sterimol/B4: 5.98095	Sterimol/L: 13.9814

Surface and Volume Properties
Accessible surface: 449.392	Positive charged surface: 294.669	Negative charged surface: 149.05	Volume: 230.625
Hydrophobic surface: 283.12	Hydrophilic surface: 166.272

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.