MMsINC Database Search


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

MMsINC code: MMs03448963

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

O1C(CCC1n1c2ncnc(N)c2nc1)(CO)C

InChI:

InChI=1/C11H15N5O2/c1-11(4-17)3-2-7(18-11)16-6-15-8-9(12)13-5-14-10(8)16/h5-7,17H,2-4H2,1H3,(H2,12,13,14)/t7-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7449 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -2.09851	SlogP: 0.564	Reactive groups: 0

Topological Properties
Globularity: 0.0746028	Sterimol/B1: 2.32382	Sterimol/B2: 3.56095	Sterimol/B3: 4.716
Sterimol/B4: 4.74427	Sterimol/L: 13.6764

Surface and Volume Properties
Accessible surface: 456.43	Positive charged surface: 357.973	Negative charged surface: 98.4572	Volume: 229.625
Hydrophobic surface: 228.24	Hydrophilic surface: 228.19

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.