MMsINC Database Search


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MMsINC code: MMs02500898

Type: Neutral
Formula: C₁₀H₁₅N₃O₆

SMILES:

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

InChI:

InChI=1/C10H15N3O6/c11-5-1-2-13(10(18)12-5)9-7(17)6(16)8(19-9)4(15)3-14/h1-2,4,6-9,14-17H,3H2,(H2,11,12,18)/t4-,6+,7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3249 kcal/mol

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

Topological Properties
Globularity: 0.106415	Sterimol/B1: 2.946	Sterimol/B2: 3.11376	Sterimol/B3: 3.78895
Sterimol/B4: 5.85211	Sterimol/L: 13.536

Surface and Volume Properties
Accessible surface: 445.35	Positive charged surface: 318.523	Negative charged surface: 126.827	Volume: 226.625
Hydrophobic surface: 172.659	Hydrophilic surface: 272.691

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.