MMsINC Database Search


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MMsINC code: MMs00819910

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C(CC)C(O\N=C(/N)\c1ccncc1)=O)c1ccccc1

InChI:

InChI=1/C16H17N3O3/c1-2-14(21-13-6-4-3-5-7-13)16(20)22-19-15(17)12-8-10-18-11-9-12/h3-11,14H,2H2,1H3,(H2,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.695 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.27589	SlogP: 2.1027	Reactive groups: 0

Topological Properties
Globularity: 0.0517689	Sterimol/B1: 2.27582	Sterimol/B2: 2.59138	Sterimol/B3: 5.01632
Sterimol/B4: 6.43112	Sterimol/L: 17.7341

Surface and Volume Properties
Accessible surface: 560.521	Positive charged surface: 360.997	Negative charged surface: 199.525	Volume: 283.25
Hydrophobic surface: 417.436	Hydrophilic surface: 143.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.