MMsINC Database Search


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MMsINC code: MMs01914277

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

Oc1cc\2c(NC(=O)/C/2=C\NCc2ccccc2)cc1

InChI:

InChI=1/C16H14N2O2/c19-12-6-7-15-13(8-12)14(16(20)18-15)10-17-9-11-4-2-1-3-5-11/h1-8,10,17,19H,9H2,(H,18,20)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0563 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.16442	SlogP: 2.7414	Reactive groups: 0

Topological Properties
Globularity: 0.0468709	Sterimol/B1: 3.60887	Sterimol/B2: 3.70542	Sterimol/B3: 3.95683
Sterimol/B4: 4.45387	Sterimol/L: 16.3978

Surface and Volume Properties
Accessible surface: 518.349	Positive charged surface: 298.32	Negative charged surface: 220.029	Volume: 257.125
Hydrophobic surface: 385.497	Hydrophilic surface: 132.852

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01914278
IBS-ZINC05026352