MMsINC Database Search


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MMsINC code: MMs01515427

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

Oc1ccccc1C(=O)NNC(=C)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C17H17N3O3/c1-11(13-6-5-7-14(10-13)18-12(2)21)19-20-17(23)15-8-3-4-9-16(15)22/h3-10,19,22H,1H2,2H3,(H,18,21)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.415 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.40548	SlogP: 2.2559	Reactive groups: 1

Topological Properties
Globularity: 0.00505575	Sterimol/B1: 2.33851	Sterimol/B2: 2.65539	Sterimol/B3: 3.27643
Sterimol/B4: 6.0593	Sterimol/L: 19.4276

Surface and Volume Properties
Accessible surface: 571.098	Positive charged surface: 311.69	Negative charged surface: 259.408	Volume: 295.375
Hydrophobic surface: 393.929	Hydrophilic surface: 177.169

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.