MMsINC Database Search


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MMsINC code: MMs03537124

Type: Neutral
Formula: C₁₀H₁₅N₃O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(CO)C(=NC1=O)N

InChI:

InChI=1/C10H15N3O5/c11-9-5(3-14)2-13(10(17)12-9)8-1-6(16)7(4-15)18-8/h2,6-8,14-16H,1,3-4H2,(H2,11,12,17)/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5728 kcal/mol

Physical Properties
Molecular Weight: 257.246 g/mol	logS: -0.28377	SlogP: -1.8764	Reactive groups: 0

Topological Properties
Globularity: 0.125116	Sterimol/B1: 3.03386	Sterimol/B2: 3.69144	Sterimol/B3: 4.16981
Sterimol/B4: 4.85058	Sterimol/L: 12.6438

Surface and Volume Properties
Accessible surface: 450.09	Positive charged surface: 328.091	Negative charged surface: 121.999	Volume: 220.875
Hydrophobic surface: 178.87	Hydrophilic surface: 271.22

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.