MMsINC Database Search


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MMsINC code: MMs02215243

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O=C(CNC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-16-15(18)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9597 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.63026	SlogP: 2.2993	Reactive groups: 0

Topological Properties
Globularity: 0.00301327	Sterimol/B1: 2.3733	Sterimol/B2: 2.37679	Sterimol/B3: 3.6742
Sterimol/B4: 4.20564	Sterimol/L: 16.5759

Surface and Volume Properties
Accessible surface: 479.76	Positive charged surface: 251.66	Negative charged surface: 228.1	Volume: 239.5
Hydrophobic surface: 400.326	Hydrophilic surface: 79.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.