MMsINC Database Search


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MMsINC code: MMs00764475

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(CC(O\N=C(/N)\c1cccnc1)=O)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.122 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.3813	SlogP: 1.94094	Reactive groups: 0

Topological Properties
Globularity: 0.0052541	Sterimol/B1: 2.07464	Sterimol/B2: 2.51233	Sterimol/B3: 2.5162
Sterimol/B4: 7.64461	Sterimol/L: 18.3151

Surface and Volume Properties
Accessible surface: 577.688	Positive charged surface: 384.552	Negative charged surface: 193.135	Volume: 290.75
Hydrophobic surface: 452.999	Hydrophilic surface: 124.689

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.