MMsINC Database Search


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MMsINC code: MMs02707875

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

Oc1ccc(\N=C\2/c3c(N(CC)C/2=O)cccc3)cc1

InChI:

InChI=1/C16H14N2O2/c1-2-18-14-6-4-3-5-13(14)15(16(18)20)17-11-7-9-12(19)10-8-11/h3-10,19H,2H2,1H3/b17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4525 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.81862	SlogP: 2.8795	Reactive groups: 0

Topological Properties
Globularity: 0.0635573	Sterimol/B1: 2.0317	Sterimol/B2: 2.5098	Sterimol/B3: 4.19309
Sterimol/B4: 8.04114	Sterimol/L: 14.6966

Surface and Volume Properties
Accessible surface: 483.712	Positive charged surface: 299.554	Negative charged surface: 184.158	Volume: 256.625
Hydrophobic surface: 378.287	Hydrophilic surface: 105.425

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.