MMsINC Database Search


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

MMsINC code: MMs03334453

Type: Neutral
Formula: C₉H₁₁N₅O₄

SMILES:

O1C(CO)C(O)CC1n1c2NN=NC(=O)c2nc1

InChI:

InChI=1/C9H11N5O4/c15-2-5-4(16)1-6(18-5)14-3-10-7-8(14)11-13-12-9(7)17/h3-6,15-16H,1-2H2,(H,11,12,17)/t4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3919 kcal/mol

Physical Properties
Molecular Weight: 253.218 g/mol	logS: -0.59213	SlogP: -0.4478	Reactive groups: 0

Topological Properties
Globularity: 0.0934187	Sterimol/B1: 2.29327	Sterimol/B2: 2.72276	Sterimol/B3: 3.71349
Sterimol/B4: 5.43256	Sterimol/L: 13.0794

Surface and Volume Properties
Accessible surface: 425.211	Positive charged surface: 260.573	Negative charged surface: 164.638	Volume: 206.5
Hydrophobic surface: 197.193	Hydrophilic surface: 228.018

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.