MMsINC Database Search


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MMsINC code: MMs02198266

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

OC(C)(c1nc2c(cc1)cccc2)c1ncccc1

InChI:

InChI=1/C16H14N2O/c1-16(19,14-8-4-5-11-17-14)15-10-9-12-6-2-3-7-13(12)18-15/h2-11,19H,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.744 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -2.88725	SlogP: 3.1971	Reactive groups: 0

Topological Properties
Globularity: 0.0495842	Sterimol/B1: 2.39024	Sterimol/B2: 2.46587	Sterimol/B3: 4.53971
Sterimol/B4: 6.96536	Sterimol/L: 13.8428

Surface and Volume Properties
Accessible surface: 461.666	Positive charged surface: 275.651	Negative charged surface: 181.147	Volume: 247.125
Hydrophobic surface: 395.678	Hydrophilic surface: 65.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.