MMsINC Database Search


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MMsINC code: MMs00584545

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)=113.089 kcal/mol

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

Topological Properties
Globularity: 0.0212356	Sterimol/B1: 2.55994	Sterimol/B2: 2.70722	Sterimol/B3: 3.82469
Sterimol/B4: 5.46161	Sterimol/L: 17.7815

Surface and Volume Properties
Accessible surface: 542.983	Positive charged surface: 302.059	Negative charged surface: 240.923	Volume: 285.5
Hydrophobic surface: 405.094	Hydrophilic surface: 137.889

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.