MMsINC Database Search


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MMsINC code: MMs03217788

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C(c1cccc(CC(=O)N)c1N)c1ccccc1

InChI:

InChI=1/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5662 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.49216	SlogP: 1.52757	Reactive groups: 0

Topological Properties
Globularity: 0.140805	Sterimol/B1: 2.87815	Sterimol/B2: 3.0726	Sterimol/B3: 4.28309
Sterimol/B4: 6.49374	Sterimol/L: 12.9297

Surface and Volume Properties
Accessible surface: 470.705	Positive charged surface: 277.974	Negative charged surface: 192.731	Volume: 244.875
Hydrophobic surface: 309.012	Hydrophilic surface: 161.693

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.