MMsINC Database Search


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

MMsINC code: MMs02315547

Type: Neutral
Formula: C₉H₁₁N₃O₅

SMILES:

O=C1N=C(N)C=CN1C(OC(CO)C=O)C=O

InChI:

InChI=1/C9H11N3O5/c10-7-1-2-12(9(16)11-7)8(5-15)17-6(3-13)4-14/h1-3,5-6,8,14H,4H2,(H2,10,11,16)/t6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6661 kcal/mol

Physical Properties
Molecular Weight: 241.203 g/mol	logS: -0.39375	SlogP: -1.6057	Reactive groups: 1

Topological Properties
Globularity: 0.138699	Sterimol/B1: 3.02916	Sterimol/B2: 4.19235	Sterimol/B3: 4.26161
Sterimol/B4: 4.50189	Sterimol/L: 11.758

Surface and Volume Properties
Accessible surface: 421.004	Positive charged surface: 275.013	Negative charged surface: 145.991	Volume: 202.75
Hydrophobic surface: 151.605	Hydrophilic surface: 269.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.