MMsINC Database Search


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MMsINC code: MMs01594031

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C(\C)/c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H16N2O2/c1-13(16-7-6-14-4-2-3-5-17(14)12-16)20-21-19(23)15-8-10-18(22)11-9-15/h2-12,22H,1H3,(H,21,23)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.885 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -5.36024	SlogP: 3.6994	Reactive groups: 0

Topological Properties
Globularity: 0.00267746	Sterimol/B1: 2.15088	Sterimol/B2: 2.15689	Sterimol/B3: 2.51099
Sterimol/B4: 7.03416	Sterimol/L: 19.01

Surface and Volume Properties
Accessible surface: 562.55	Positive charged surface: 294.05	Negative charged surface: 257.879	Volume: 298.375
Hydrophobic surface: 453.896	Hydrophilic surface: 108.654

Pharmacophoric Properties
Hydrogen bond donors: 2	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.