MMsINC Database Search


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MMsINC code: MMs00488200

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

Oc1ccc(\N=C\c2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C16H14N2O/c1-11-15(14-4-2-3-5-16(14)18-11)10-17-12-6-8-13(19)9-7-12/h2-10,18-19H,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.338 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.55096	SlogP: 3.93252	Reactive groups: 0

Topological Properties
Globularity: 0.0276846	Sterimol/B1: 2.24273	Sterimol/B2: 2.44972	Sterimol/B3: 3.28558
Sterimol/B4: 7.60384	Sterimol/L: 15.7872

Surface and Volume Properties
Accessible surface: 494.881	Positive charged surface: 285.768	Negative charged surface: 203.298	Volume: 253
Hydrophobic surface: 401.026	Hydrophilic surface: 93.855

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.