MMsINC Database Search


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MMsINC code: MMs01011704

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

O=C1C(\C(=N\Cc2ccccc2)\C1=O)c1ccccc1

InChI:

InChI=1/C17H13NO2/c19-16-14(13-9-5-2-6-10-13)15(17(16)20)18-11-12-7-3-1-4-8-12/h1-10,14H,11H2/b18-15-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.963 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.30003	SlogP: 2.8296	Reactive groups: 0

Topological Properties
Globularity: 0.183134	Sterimol/B1: 3.02168	Sterimol/B2: 3.84546	Sterimol/B3: 4.03879
Sterimol/B4: 6.87574	Sterimol/L: 12.1048

Surface and Volume Properties
Accessible surface: 499.379	Positive charged surface: 235.938	Negative charged surface: 247.143	Volume: 259.125
Hydrophobic surface: 391.932	Hydrophilic surface: 107.447

Pharmacophoric Properties
Hydrogen bond donors: 0	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.