MMsINC Database Search


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MMsINC code: MMs01661669

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

Oc1ccc(cc1)\C=C\C1=Nc2c(N(C)C1=O)cccc2

InChI:

InChI=1/C17H14N2O2/c1-19-16-5-3-2-4-14(16)18-15(17(19)21)11-8-12-6-9-13(20)10-7-12/h2-11,20H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6876 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.99723	SlogP: 3.1545	Reactive groups: 0

Topological Properties
Globularity: 0.00379784	Sterimol/B1: 2.12146	Sterimol/B2: 2.32221	Sterimol/B3: 2.51092
Sterimol/B4: 7.51499	Sterimol/L: 16.7515

Surface and Volume Properties
Accessible surface: 513.825	Positive charged surface: 304.197	Negative charged surface: 209.628	Volume: 269.875
Hydrophobic surface: 414.265	Hydrophilic surface: 99.56

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