MMsINC Database Search


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MMsINC code: MMs01976875

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(CC)c1ccc(\N=C\2/c3c(NC/2=O)cccc3)cc1

InChI:

InChI=1/C16H14N2O2/c1-2-20-12-9-7-11(8-10-12)17-15-13-5-3-4-6-14(13)18-16(15)19/h3-10H,2H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.985 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.33694	SlogP: 3.1582	Reactive groups: 0

Topological Properties
Globularity: 0.0654167	Sterimol/B1: 3.19678	Sterimol/B2: 3.70102	Sterimol/B3: 4.27262
Sterimol/B4: 5.50728	Sterimol/L: 14.5341

Surface and Volume Properties
Accessible surface: 498.445	Positive charged surface: 303.44	Negative charged surface: 195.005	Volume: 254.875
Hydrophobic surface: 366.318	Hydrophilic surface: 132.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.