MMsINC Database Search


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

MMsINC code: MMs02404334

Type: Neutral
Formula: C₁₀H₁₄N₆O₃

SMILES:

O1C(CO)C(O)CC1n1c2ncnc(N)c2nc1N

InChI:

InChI=1/C10H14N6O3/c11-8-7-9(14-3-13-8)16(10(12)15-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,15)(H2,11,13,14)/t4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.882 kcal/mol

Physical Properties
Molecular Weight: 266.261 g/mol	logS: -1.68961	SlogP: -1.2731	Reactive groups: 0

Topological Properties
Globularity: 0.145347	Sterimol/B1: 2.55907	Sterimol/B2: 3.23229	Sterimol/B3: 4.15667
Sterimol/B4: 7.25416	Sterimol/L: 12.5568

Surface and Volume Properties
Accessible surface: 453.987	Positive charged surface: 362.269	Negative charged surface: 91.7183	Volume: 226.125
Hydrophobic surface: 143.192	Hydrophilic surface: 310.795

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.