MMsINC Database Search


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MMsINC code: MMs02493589

Type: Neutral
Formula: C₁₀H₁₅N₃O₆

SMILES:

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

InChI:

InChI=1/C10H15N3O6/c11-5-1-2-13(10(18)12-5)9-8(17)7(16)6(15)4(3-14)19-9/h1-2,4,6-9,14-17H,3H2,(H2,11,12,18)/t4-,6+,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4462 kcal/mol

Physical Properties
Molecular Weight: 273.245 g/mol	logS: 0.13013	SlogP: -2.9072	Reactive groups: 0

Topological Properties
Globularity: 0.141154	Sterimol/B1: 2.48364	Sterimol/B2: 5.03637	Sterimol/B3: 5.14708
Sterimol/B4: 5.38904	Sterimol/L: 12.7237

Surface and Volume Properties
Accessible surface: 459.427	Positive charged surface: 320.045	Negative charged surface: 139.382	Volume: 225
Hydrophobic surface: 156.863	Hydrophilic surface: 302.564

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.