MMsINC Database Search


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MMsINC code: MMs01986974

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(CC)c1ccc(cc1)\C=C(\C(=O)Nc1ncccc1)/C#N

InChI:

InChI=1/C17H15N3O2/c1-2-22-15-8-6-13(7-9-15)11-14(12-18)17(21)20-16-5-3-4-10-19-16/h3-11H,2H2,1H3,(H,19,20,21)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9825 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.67836	SlogP: 3.02598	Reactive groups: 0

Topological Properties
Globularity: 0.0112694	Sterimol/B1: 2.57866	Sterimol/B2: 3.00361	Sterimol/B3: 3.17452
Sterimol/B4: 5.51427	Sterimol/L: 19.1732

Surface and Volume Properties
Accessible surface: 563.087	Positive charged surface: 342.485	Negative charged surface: 220.602	Volume: 286.625
Hydrophobic surface: 422.164	Hydrophilic surface: 140.923

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.