MMsINC Database Search


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MMsINC code: MMs03459459

Type: Neutral
Formula: C₁₃H₁₈N₄O₅

SMILES:

Oc1cc(cc(O)c1CC)C(N=C(N)N)C(=O)NCC(O)=O

InChI:

InChI=1/C13H18N4O5/c1-2-7-8(18)3-6(4-9(7)19)11(17-13(14)15)12(22)16-5-10(20)21/h3-4,11,18-19H,2,5H2,1H3,(H,16,22)(H,20,21)(H4,14,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9176 kcal/mol

Physical Properties
Molecular Weight: 310.31 g/mol	logS: -1.79918	SlogP: -0.72903	Reactive groups: 0

Topological Properties
Globularity: 0.14646	Sterimol/B1: 3.45979	Sterimol/B2: 4.43018	Sterimol/B3: 5.55236
Sterimol/B4: 7.07881	Sterimol/L: 14.2712

Surface and Volume Properties
Accessible surface: 556.059	Positive charged surface: 370.059	Negative charged surface: 186	Volume: 275.125
Hydrophobic surface: 179.681	Hydrophilic surface: 376.378

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.