MMsINC Database Search


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MMsINC code: MMs03854023

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)\C=C/1\NC(=NC\1=O)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-2-22-15-10-8-13(9-11-15)12-16-18(21)20-17(19-16)14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,19,20,21)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0449 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.87879	SlogP: 3.0028	Reactive groups: 0

Topological Properties
Globularity: 0.014789	Sterimol/B1: 2.74345	Sterimol/B2: 2.81114	Sterimol/B3: 2.90569
Sterimol/B4: 6.01089	Sterimol/L: 18.952

Surface and Volume Properties
Accessible surface: 561.32	Positive charged surface: 336.562	Negative charged surface: 224.759	Volume: 289.875
Hydrophobic surface: 455.551	Hydrophilic surface: 105.769

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.