MMsINC Database Search


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MMsINC code: MMs03764772

Type: Neutral
Formula: C₉H₁₃N₃O₄

SMILES:

O1C(OCC1N1C=CC(=NC1=O)N)(CO)C

InChI:

InChI=1/C9H13N3O4/c1-9(5-13)15-4-7(16-9)12-3-2-6(10)11-8(12)14/h2-3,7,13H,4-5H2,1H3,(H2,10,11,14)/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2209 kcal/mol

Physical Properties
Molecular Weight: 227.22 g/mol	logS: -1.0033	SlogP: -0.6257	Reactive groups: 0

Topological Properties
Globularity: 0.0885041	Sterimol/B1: 2.22753	Sterimol/B2: 3.75413	Sterimol/B3: 4.18289
Sterimol/B4: 4.5327	Sterimol/L: 13.2178

Surface and Volume Properties
Accessible surface: 417.581	Positive charged surface: 288.182	Negative charged surface: 129.399	Volume: 198
Hydrophobic surface: 207.326	Hydrophilic surface: 210.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.