MMsINC Database Search


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

MMsINC code: MMs03470887

Type: Neutral
Formula: C₁₀H₁₄N₆O₃

SMILES:

OC1C(O)C(O)CC1n1c2nc(nc(N)c2nc1)N

InChI:

InChI=1/C10H14N6O3/c11-8-5-9(15-10(12)14-8)16(2-13-5)3-1-4(17)7(19)6(3)18/h2-4,6-7,17-19H,1H2,(H4,11,12,14,15)/t3-,4+,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8931 kcal/mol

Physical Properties
Molecular Weight: 266.261 g/mol	logS: -1.4637	SlogP: -1.8863	Reactive groups: 0

Topological Properties
Globularity: 0.104382	Sterimol/B1: 2.2155	Sterimol/B2: 3.86325	Sterimol/B3: 4.01297
Sterimol/B4: 6.63506	Sterimol/L: 13.4167

Surface and Volume Properties
Accessible surface: 464.03	Positive charged surface: 352.857	Negative charged surface: 111.173	Volume: 225.625
Hydrophobic surface: 127.67	Hydrophilic surface: 336.36

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.