MMsINC Database Search


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

MMsINC code: MMs03189313

Type: Neutral
Formula: C₁₀H₁₅N₇O₃

SMILES:

OC1C(O)C(n2nnc3c2nc(nc3N)N)CC1CO

InChI:

InChI=1/C10H15N7O3/c11-8-5-9(14-10(12)13-8)17(16-15-5)4-1-3(2-18)6(19)7(4)20/h3-4,6-7,18-20H,1-2H2,(H4,11,12,13,14)/t3-,4-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8643 kcal/mol

Physical Properties
Molecular Weight: 281.276 g/mol	logS: -0.89211	SlogP: -2.2437	Reactive groups: 0

Topological Properties
Globularity: 0.10217	Sterimol/B1: 2.74779	Sterimol/B2: 4.16468	Sterimol/B3: 4.59485
Sterimol/B4: 4.78394	Sterimol/L: 14.544

Surface and Volume Properties
Accessible surface: 481.921	Positive charged surface: 370.55	Negative charged surface: 111.372	Volume: 235.75
Hydrophobic surface: 147.169	Hydrophilic surface: 334.752

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.