MMsINC Database Search


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MMsINC code: MMs00074207

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

O1C(=N\C(=C\c2ccc(cc2)C)\C1=O)c1ccccc1

InChI:

InChI=1/C17H13NO2/c1-12-7-9-13(10-8-12)11-15-17(19)20-16(18-15)14-5-3-2-4-6-14/h2-11H,1H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4712 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -5.53093	SlogP: 3.33952	Reactive groups: 0

Topological Properties
Globularity: 0.0153418	Sterimol/B1: 2.62793	Sterimol/B2: 2.74265	Sterimol/B3: 2.85352
Sterimol/B4: 4.82977	Sterimol/L: 17.4656

Surface and Volume Properties
Accessible surface: 507.591	Positive charged surface: 281.906	Negative charged surface: 225.686	Volume: 258.75
Hydrophobic surface: 440.94	Hydrophilic surface: 66.651

Pharmacophoric Properties
Hydrogen bond donors: 0	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.