MMsINC Database Search


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MMsINC code: MMs02430643

Type: Neutral
Formula: C₉H₁₂N₂O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=NC=CC1=O

InChI:

InChI=1/C9H12N2O5/c12-3-5-7(14)8(15)9(16-5)11-4-10-2-1-6(11)13/h1-2,4-5,7-9,12,14-15H,3H2/t5-,7+,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0971 kcal/mol

Physical Properties
Molecular Weight: 228.204 g/mol	logS: -0.02148	SlogP: -2.1904	Reactive groups: 0

Topological Properties
Globularity: 0.122613	Sterimol/B1: 2.58127	Sterimol/B2: 2.84657	Sterimol/B3: 3.88809
Sterimol/B4: 5.50039	Sterimol/L: 12.015

Surface and Volume Properties
Accessible surface: 399.344	Positive charged surface: 303.431	Negative charged surface: 95.9128	Volume: 191.875
Hydrophobic surface: 207.395	Hydrophilic surface: 191.949

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.