MMsINC Database Search


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MMsINC code: MMs02632612

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

Oc1ccc2c(cccc2)c1\C=N\Cc1cccnc1

InChI:

InChI=1/C17H14N2O/c20-17-8-7-14-5-1-2-6-15(14)16(17)12-19-11-13-4-3-9-18-10-13/h1-10,12,20H,11H2/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.018 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -3.51145	SlogP: 3.8259	Reactive groups: 0

Topological Properties
Globularity: 0.0714136	Sterimol/B1: 3.32113	Sterimol/B2: 3.45082	Sterimol/B3: 4.24399
Sterimol/B4: 6.48874	Sterimol/L: 14.8793

Surface and Volume Properties
Accessible surface: 508.931	Positive charged surface: 324.528	Negative charged surface: 173.332	Volume: 263
Hydrophobic surface: 436.1	Hydrophilic surface: 72.831

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.