MMsINC Database Search


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MMsINC code: MMs00584546

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)/C(=C\c1ccc(N(C)C)cc1)/C#N

InChI:

InChI=1/C17H15N3O2/c1-19(2)16-7-3-13(4-8-16)11-15(12-18)14-5-9-17(10-6-14)20(21)22/h3-11H,1-2H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.163 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.73676	SlogP: 3.72498	Reactive groups: 0

Topological Properties
Globularity: 0.130905	Sterimol/B1: 3.41097	Sterimol/B2: 3.92466	Sterimol/B3: 5.63213
Sterimol/B4: 5.93296	Sterimol/L: 13.3433

Surface and Volume Properties
Accessible surface: 526.517	Positive charged surface: 304.189	Negative charged surface: 222.329	Volume: 283
Hydrophobic surface: 370.338	Hydrophilic surface: 156.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.