MMsINC Database Search


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MMsINC code: MMs03384204

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

Oc1cc2c(N=C(N(c3ccccc3C)C2=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.472 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.7152	SlogP: 3.41092	Reactive groups: 0

Topological Properties
Globularity: 0.144505	Sterimol/B1: 2.26777	Sterimol/B2: 3.33006	Sterimol/B3: 5.47083
Sterimol/B4: 6.2421	Sterimol/L: 14.068

Surface and Volume Properties
Accessible surface: 475.786	Positive charged surface: 273.839	Negative charged surface: 201.947	Volume: 255.375
Hydrophobic surface: 384.424	Hydrophilic surface: 91.362

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.