MMsINC Database Search


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MMsINC code: MMs01986682

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/CCc1ccccc1

InChI:

InChI=1/C16H14N2O/c19-16-15(13-8-4-5-9-14(13)18-16)17-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7123 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.96486	SlogP: 2.67047	Reactive groups: 0

Topological Properties
Globularity: 0.0694276	Sterimol/B1: 3.61258	Sterimol/B2: 3.69566	Sterimol/B3: 3.70987
Sterimol/B4: 6.30206	Sterimol/L: 14.3499

Surface and Volume Properties
Accessible surface: 496.071	Positive charged surface: 283.14	Negative charged surface: 212.932	Volume: 247.75
Hydrophobic surface: 392.778	Hydrophilic surface: 103.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.