MMsINC Database Search


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MMsINC code: MMs02616164

Type: Neutral
Formula: C₁₆H₁₈N₄O₅

SMILES:

O(c1ccccc1/C(=N\NC(OC)=O)/C)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C16H18N4O5/c1-10(19-20-16(21)24-4)11-7-5-6-8-12(11)25-15-17-13(22-2)9-14(18-15)23-3/h5-9H,1-4H3,(H,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0417 kcal/mol

Physical Properties
Molecular Weight: 346.343 g/mol	logS: -4.16382	SlogP: 2.3661	Reactive groups: 0

Topological Properties
Globularity: 0.0453317	Sterimol/B1: 2.01343	Sterimol/B2: 2.77637	Sterimol/B3: 3.32883
Sterimol/B4: 10.7553	Sterimol/L: 13.1044

Surface and Volume Properties
Accessible surface: 559.769	Positive charged surface: 400.522	Negative charged surface: 159.247	Volume: 315.75
Hydrophobic surface: 422.863	Hydrophilic surface: 136.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.