MMsINC Database Search


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MMsINC code: MMs02447250

Type: Neutral
Formula: C₈H₁₁N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=C[N+]([O-])=NC1=O

InChI:

InChI=1/C8H11N3O6/c12-3-4-5(13)6(14)7(17-4)10-1-2-11(16)9-8(10)15/h1-2,4-7,12-14H,3H2/t4-,5+,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4965 kcal/mol

Physical Properties
Molecular Weight: 245.191 g/mol	logS: 0.16146	SlogP: -1.7053	Reactive groups: 0

Topological Properties
Globularity: 0.0987056	Sterimol/B1: 2.97267	Sterimol/B2: 3.23691	Sterimol/B3: 3.5269
Sterimol/B4: 6.03672	Sterimol/L: 12.6172

Surface and Volume Properties
Accessible surface: 406.755	Positive charged surface: 231.301	Negative charged surface: 175.454	Volume: 192.625
Hydrophobic surface: 164.1	Hydrophilic surface: 242.655

Pharmacophoric Properties
Hydrogen bond donors: 3	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.