MMsINC Database Search


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MMsINC code: MMs00080680

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)C)c1ccccc1

InChI:

InChI=1/C15H12N2O/c1-11-16-14-10-6-5-9-13(14)15(18)17(11)12-7-3-2-4-8-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6395 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.91668	SlogP: 3.3969	Reactive groups: 0

Topological Properties
Globularity: 0.086184	Sterimol/B1: 2.44999	Sterimol/B2: 3.62149	Sterimol/B3: 3.62477
Sterimol/B4: 6.60078	Sterimol/L: 14.155

Surface and Volume Properties
Accessible surface: 447.879	Positive charged surface: 252.453	Negative charged surface: 195.425	Volume: 233.625
Hydrophobic surface: 402.942	Hydrophilic surface: 44.937

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.