MMsINC Database Search


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

MMsINC code: MMs00883290

Type: Neutral
Formula: C₁₀H₁₆N₆O₃

SMILES:

O=C1NC(=Nc2n(COCCO)c(nc12)N(C)C)N

InChI:

InChI=1/C10H16N6O3/c1-15(2)10-12-6-7(13-9(11)14-8(6)18)16(10)5-19-4-3-17/h17H,3-5H2,1-2H3,(H3,11,13,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6998 kcal/mol

Physical Properties
Molecular Weight: 268.277 g/mol	logS: -1.27582	SlogP: -1.1285	Reactive groups: 0

Topological Properties
Globularity: 0.0994944	Sterimol/B1: 2.13315	Sterimol/B2: 3.33848	Sterimol/B3: 3.37778
Sterimol/B4: 8.88212	Sterimol/L: 12.2236

Surface and Volume Properties
Accessible surface: 491.678	Positive charged surface: 392.358	Negative charged surface: 99.3196	Volume: 238.75
Hydrophobic surface: 248.282	Hydrophilic surface: 243.396

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.