MMsINC Database Search


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MMsINC code: MMs02501236

Type: Neutral
Formula: C₁₀H₁₅N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C(N)=CC(=O)N=C1OC

InChI:

InChI=1/C10H15N3O6/c1-18-10-12-6(15)2-5(11)13(10)9-8(17)7(16)4(3-14)19-9/h2,4,7-9,14,16-17H,3,11H2,1H3/t4-,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7025 kcal/mol

Physical Properties
Molecular Weight: 273.245 g/mol	logS: -0.24814	SlogP: -2.9299	Reactive groups: 0

Topological Properties
Globularity: 0.207503	Sterimol/B1: 1.97726	Sterimol/B2: 3.55261	Sterimol/B3: 4.6139
Sterimol/B4: 7.3855	Sterimol/L: 12.153

Surface and Volume Properties
Accessible surface: 453.906	Positive charged surface: 329.429	Negative charged surface: 124.476	Volume: 229.25
Hydrophobic surface: 187.094	Hydrophilic surface: 266.812

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02501237
NCID-ZINC05812004