MMsINC Database Search


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MMsINC code: MMs02430646

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)=76.4823 kcal/mol

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

Topological Properties
Globularity: 0.114477	Sterimol/B1: 3.05071	Sterimol/B2: 3.70791	Sterimol/B3: 3.81622
Sterimol/B4: 4.3584	Sterimol/L: 11.2636

Surface and Volume Properties
Accessible surface: 393.4	Positive charged surface: 283.941	Negative charged surface: 109.459	Volume: 189.625
Hydrophobic surface: 189.139	Hydrophilic surface: 204.261

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.