MMsINC Database Search


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

MMsINC code: MMs02302676

Type: Neutral
Formula: C₁₃H₁₃N₅

SMILES:

n1cnc2n(cnc2c1N(C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.989 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -3.42848	SlogP: 1.8815	Reactive groups: 0

Topological Properties
Globularity: 0.0550225	Sterimol/B1: 2.4103	Sterimol/B2: 3.75041	Sterimol/B3: 4.31768
Sterimol/B4: 4.69774	Sterimol/L: 14.7824

Surface and Volume Properties
Accessible surface: 460.193	Positive charged surface: 349.281	Negative charged surface: 110.912	Volume: 235.125
Hydrophobic surface: 390.951	Hydrophilic surface: 69.242

Pharmacophoric Properties
Hydrogen bond donors: 0	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.