MMsINC Database Search


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

MMsINC code: MMs02277852

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1C(COC1Cn1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C10H13N5O3/c11-9-8-10(13-4-12-9)15(5-14-8)1-7-17-3-6(2-16)18-7/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)=48.7226 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.5104	SlogP: -0.5913	Reactive groups: 0

Topological Properties
Globularity: 0.0525261	Sterimol/B1: 2.55523	Sterimol/B2: 3.10773	Sterimol/B3: 3.3915
Sterimol/B4: 6.24179	Sterimol/L: 15.1305

Surface and Volume Properties
Accessible surface: 460.184	Positive charged surface: 376.995	Negative charged surface: 83.1888	Volume: 219
Hydrophobic surface: 230.994	Hydrophilic surface: 229.19

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.