MMsINC Database Search


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

MMsINC code: MMs02224356

Type: Tautomer
Formula: C₁₃H₁₃N₅

SMILES:

[nH]1c2ncnc(N(CC)c3ccccc3)c2nc1

InChI:

InChI=1/C13H13N5/c1-2-18(10-6-4-3-5-7-10)13-11-12(15-8-14-11)16-9-17-13/h3-9H,2H2,1H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2484 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -3.86168	SlogP: 2.5109	Reactive groups: 0

Topological Properties
Globularity: 0.22908	Sterimol/B1: 2.43896	Sterimol/B2: 4.49647	Sterimol/B3: 4.58908
Sterimol/B4: 7.86811	Sterimol/L: 12.3315

Surface and Volume Properties
Accessible surface: 454.243	Positive charged surface: 321.224	Negative charged surface: 133.019	Volume: 230
Hydrophobic surface: 330.964	Hydrophilic surface: 123.279

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs02224355
NCID-ZINC01562378