MMsINC Database Search


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MMsINC code: MMs00141529

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C(C#N)c1ccccc1

InChI:

InChI=1/C17H14N2O3/c18-9-14(13-4-2-1-3-5-13)17(20)19-10-12-6-7-15-16(8-12)22-11-21-15/h1-8,14H,10-11H2,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6632 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -3.56741	SlogP: 2.60528	Reactive groups: 0

Topological Properties
Globularity: 0.0503674	Sterimol/B1: 2.89237	Sterimol/B2: 3.56255	Sterimol/B3: 4.38424
Sterimol/B4: 4.92885	Sterimol/L: 17.4914

Surface and Volume Properties
Accessible surface: 544.545	Positive charged surface: 315.044	Negative charged surface: 229.501	Volume: 278.5
Hydrophobic surface: 386.492	Hydrophilic surface: 158.053

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.