MMsINC Database Search


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MMsINC code: MMs03548063

Type: Neutral
Formula: C₉H₁₂N₂O₅

SMILES:

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

InChI:

InChI=1/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5116 kcal/mol

Physical Properties
Molecular Weight: 228.204 g/mol	logS: 0.1736	SlogP: -1.5545	Reactive groups: 0

Topological Properties
Globularity: 0.126625	Sterimol/B1: 2.60593	Sterimol/B2: 3.70266	Sterimol/B3: 4.36018
Sterimol/B4: 4.3985	Sterimol/L: 11.8317

Surface and Volume Properties
Accessible surface: 406.792	Positive charged surface: 281.034	Negative charged surface: 125.759	Volume: 196
Hydrophobic surface: 184.572	Hydrophilic surface: 222.22

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.