MMsINC Database Search


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MMsINC code: MMs03548026

Type: Neutral
Formula: C₉H₁₄N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NN

InChI:

InChI=1/C9H14N4O5/c10-12-5-1-2-13(9(17)11-5)8-7(16)6(15)4(3-14)18-8/h1-2,4,6-8,14-16H,3,10H2,(H,11,12,17)/t4-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4481 kcal/mol

Physical Properties
Molecular Weight: 258.234 g/mol	logS: -0.05234	SlogP: -2.7635	Reactive groups: 0

Topological Properties
Globularity: 0.0891199	Sterimol/B1: 2.25799	Sterimol/B2: 3.23072	Sterimol/B3: 4.10914
Sterimol/B4: 5.8032	Sterimol/L: 13.2882

Surface and Volume Properties
Accessible surface: 450.074	Positive charged surface: 316.844	Negative charged surface: 133.23	Volume: 215.875
Hydrophobic surface: 154.815	Hydrophilic surface: 295.259

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules: no related molecules available.