MMsINC Database Search


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

MMsINC code: MMs03204384

Type: Neutral
Formula: C₁₀H₉N₅

SMILES:

n1c2nc3c(cc2n(C)c1N)ccnc3

InChI:

InChI=1/C10H9N5/c1-15-8-4-6-2-3-12-5-7(6)13-9(8)14-10(15)11/h2-5H,1H3,(H2,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4803 kcal/mol

Physical Properties
Molecular Weight: 199.217 g/mol	logS: -2.58867	SlogP: 1.4579	Reactive groups: 0

Topological Properties
Globularity: 0.00767816	Sterimol/B1: 2.10264	Sterimol/B2: 2.22727	Sterimol/B3: 2.51287
Sterimol/B4: 5.71406	Sterimol/L: 12.3768

Surface and Volume Properties
Accessible surface: 385.746	Positive charged surface: 282.725	Negative charged surface: 97.4856	Volume: 182.625
Hydrophobic surface: 240.647	Hydrophilic surface: 145.099

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.