MMsINC Database Search


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MMsINC code: MMs02284533

Type: Neutral
Formula: C₈H₁₁N₃O₄

SMILES:

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

InChI:

InChI=1/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0994 kcal/mol

Physical Properties
Molecular Weight: 213.193 g/mol	logS: -0.50086	SlogP: -1.0158	Reactive groups: 0

Topological Properties
Globularity: 0.0842906	Sterimol/B1: 2.39189	Sterimol/B2: 2.95701	Sterimol/B3: 3.98478
Sterimol/B4: 4.20982	Sterimol/L: 13.0436

Surface and Volume Properties
Accessible surface: 390.32	Positive charged surface: 275.482	Negative charged surface: 114.837	Volume: 180.125
Hydrophobic surface: 193.018	Hydrophilic surface: 197.302

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.