MMsINC Database Search


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MMsINC code: MMs02899543

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

O=C(N)c1ccccc1NC(=O)C#Cc1ccccc1

InChI:

InChI=1/C16H12N2O2/c17-16(20)13-8-4-5-9-14(13)18-15(19)11-10-12-6-2-1-3-7-12/h1-9H,(H2,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4849 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -4.53523	SlogP: 1.77571	Reactive groups: 0

Topological Properties
Globularity: 0.0102204	Sterimol/B1: 2.53509	Sterimol/B2: 2.58056	Sterimol/B3: 4.74221
Sterimol/B4: 4.95736	Sterimol/L: 16.6898

Surface and Volume Properties
Accessible surface: 518.388	Positive charged surface: 269.315	Negative charged surface: 249.073	Volume: 255.625
Hydrophobic surface: 381.217	Hydrophilic surface: 137.171

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.