MMsINC Database Search


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MMsINC code: MMs01229484

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C1N(C=Nc2c1cccc2)Cc1ccc(cc1)C

InChI:

InChI=1/C16H14N2O/c1-12-6-8-13(9-7-12)10-18-11-17-15-5-3-2-4-14(15)16(18)19/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5685 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.22356	SlogP: 3.57722	Reactive groups: 0

Topological Properties
Globularity: 0.128037	Sterimol/B1: 2.4418	Sterimol/B2: 2.82094	Sterimol/B3: 5.31824
Sterimol/B4: 5.44068	Sterimol/L: 14.7438

Surface and Volume Properties
Accessible surface: 483.72	Positive charged surface: 287.646	Negative charged surface: 196.075	Volume: 249.875
Hydrophobic surface: 415.271	Hydrophilic surface: 68.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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.