MMsINC Database Search


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MMsINC code: MMs00132935

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

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

InChI:

InChI=1/C16H15N3O2/c1-21-14-7-5-12(6-8-14)10-13(11-17)16(20)19-15-4-2-3-9-18-15/h2-9,13H,10H2,1H3,(H,18,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7237 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.65369	SlogP: 2.41115	Reactive groups: 0

Topological Properties
Globularity: 0.0581545	Sterimol/B1: 2.55642	Sterimol/B2: 3.13187	Sterimol/B3: 4.44382
Sterimol/B4: 5.55384	Sterimol/L: 18.285

Surface and Volume Properties
Accessible surface: 536.219	Positive charged surface: 344.443	Negative charged surface: 191.776	Volume: 272.5
Hydrophobic surface: 418.293	Hydrophilic surface: 117.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.