MMsINC Database Search


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

MMsINC code: MMs02311278

Type: Neutral
Formula: C₁₁H₁₃N₅

SMILES:

n1c(Nc2ccccc2C)cc(nc1N)N

InChI:

InChI=1/C11H13N5/c1-7-4-2-3-5-8(7)14-10-6-9(12)15-11(13)16-10/h2-6H,1H3,(H5,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.80646 kcal/mol

Physical Properties
Molecular Weight: 215.26 g/mol	logS: -2.73455	SlogP: 1.69302	Reactive groups: 0

Topological Properties
Globularity: 0.0295602	Sterimol/B1: 2.06425	Sterimol/B2: 2.20226	Sterimol/B3: 3.14131
Sterimol/B4: 6.84877	Sterimol/L: 12.9101

Surface and Volume Properties
Accessible surface: 435.723	Positive charged surface: 292.298	Negative charged surface: 143.425	Volume: 206.75
Hydrophobic surface: 246.454	Hydrophilic surface: 189.269

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.