MMsINC Database Search


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MMsINC code: MMs02477166

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C/1N\C(=C\C=C/C)\C(=O)N\C\1=C/c1ccccc1

InChI:

InChI=1/C15H14N2O2/c1-2-3-9-12-14(18)17-13(15(19)16-12)10-11-7-5-4-6-8-11/h2-10H,1H3,(H,16,19)(H,17,18)/b3-2-,12-9+,13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.591 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -4.13524	SlogP: 1.7335	Reactive groups: 0

Topological Properties
Globularity: 0.0268804	Sterimol/B1: 2.79792	Sterimol/B2: 2.91598	Sterimol/B3: 2.92441
Sterimol/B4: 5.60761	Sterimol/L: 16.0541

Surface and Volume Properties
Accessible surface: 483.807	Positive charged surface: 283.701	Negative charged surface: 200.107	Volume: 248.25
Hydrophobic surface: 360.581	Hydrophilic surface: 123.226

Pharmacophoric Properties
Hydrogen bond donors: 2	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.