MMsINC Database Search


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MMsINC code: MMs01729942

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1ncccc1

InChI:

InChI=1/C16H12N2O/c19-15-9-8-12-5-1-2-6-13(12)14(15)11-18-16-7-3-4-10-17-16/h1-11,19H/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9452 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.87867	SlogP: 3.691	Reactive groups: 0

Topological Properties
Globularity: 0.00175842	Sterimol/B1: 2.11034	Sterimol/B2: 2.20853	Sterimol/B3: 3.16586
Sterimol/B4: 6.89397	Sterimol/L: 14.656

Surface and Volume Properties
Accessible surface: 477.521	Positive charged surface: 280.02	Negative charged surface: 186.43	Volume: 244.75
Hydrophobic surface: 410.785	Hydrophilic surface: 66.736

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

MMs01729943
IBS-ZINC00101062