MMsINC Database Search


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

MMsINC code: MMs03076584

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

O1CC(n2c3ncnc(N)c3nc2)CC1CO

InChI:

InChI=1/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)6-1-7(2-16)17-3-6/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.498 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -1.6888	SlogP: -0.1737	Reactive groups: 0

Topological Properties
Globularity: 0.0773896	Sterimol/B1: 2.41067	Sterimol/B2: 2.59023	Sterimol/B3: 4.3116
Sterimol/B4: 5.54185	Sterimol/L: 13.7344

Surface and Volume Properties
Accessible surface: 431.314	Positive charged surface: 344.579	Negative charged surface: 86.7356	Volume: 211.25
Hydrophobic surface: 209.251	Hydrophilic surface: 222.063

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.