MMsINC Database Search


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MMsINC code: MMs01726069

Type: Neutral
Formula: C₁₀H₁₅N₃O₅

SMILES:

Oc1c(O)c(O)ccc1CNNC(=O)C(N)CO

InChI:

InChI=1/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7071 kcal/mol

Physical Properties
Molecular Weight: 257.246 g/mol	logS: 0.36873	SlogP: -1.4898	Reactive groups: 0

Topological Properties
Globularity: 0.0541244	Sterimol/B1: 2.39398	Sterimol/B2: 3.18064	Sterimol/B3: 3.46145
Sterimol/B4: 5.38363	Sterimol/L: 15.3972

Surface and Volume Properties
Accessible surface: 488.71	Positive charged surface: 340.461	Negative charged surface: 148.249	Volume: 223.75
Hydrophobic surface: 183.089	Hydrophilic surface: 305.621

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01726070
FDA-ZINC03830274