MMsINC Database Search


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MMsINC code: MMs03324155

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O\N=C(/C)\c1[nH]c2c(cccc2)c1-c1ccccc1

InChI:

InChI=1/C16H14N2O/c1-11(18-19)16-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)17-16/h2-10,17,19H,1H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5876 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.38157	SlogP: 4.0331	Reactive groups: 0

Topological Properties
Globularity: 0.174727	Sterimol/B1: 2.35188	Sterimol/B2: 3.12959	Sterimol/B3: 5.15561
Sterimol/B4: 7.04879	Sterimol/L: 12.7631

Surface and Volume Properties
Accessible surface: 477.898	Positive charged surface: 275.368	Negative charged surface: 197.991	Volume: 251.5
Hydrophobic surface: 388.237	Hydrophilic surface: 89.661

Pharmacophoric Properties
Hydrogen bond donors: 2	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.