MMsINC Database Search


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MMsINC code: MMs00104007

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O1C(CNC1=O)COc1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C17H14N2O3/c18-9-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-11-16-10-19-17(20)22-16/h1-8,16H,10-11H2,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8639 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.6108	SlogP: 2.71248	Reactive groups: 0

Topological Properties
Globularity: 0.0227459	Sterimol/B1: 2.50136	Sterimol/B2: 3.11944	Sterimol/B3: 3.94548
Sterimol/B4: 5.87887	Sterimol/L: 18.8373

Surface and Volume Properties
Accessible surface: 544.493	Positive charged surface: 300.429	Negative charged surface: 232.992	Volume: 278.25
Hydrophobic surface: 351.598	Hydrophilic surface: 192.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.