MMsINC Database Search


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MMsINC code: MMs00826851

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O(C(C(O\N=C(/N)\c1ncccc1)=O)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H17N3O4/c1-11(22-13-8-6-12(21-2)7-9-13)16(20)23-19-15(17)14-5-3-4-10-18-14/h3-11H,1-2H3,(H2,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.817 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -3.27742	SlogP: 1.7212	Reactive groups: 0

Topological Properties
Globularity: 0.0257401	Sterimol/B1: 2.43337	Sterimol/B2: 2.53793	Sterimol/B3: 4.45481
Sterimol/B4: 5.93363	Sterimol/L: 20.3198

Surface and Volume Properties
Accessible surface: 582.98	Positive charged surface: 391.039	Negative charged surface: 191.941	Volume: 294.625
Hydrophobic surface: 425.825	Hydrophilic surface: 157.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.