MMsINC Database Search


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MMsINC code: MMs00502392

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7285 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -4.43327	SlogP: 3.06792	Reactive groups: 0

Topological Properties
Globularity: 0.159232	Sterimol/B1: 2.50602	Sterimol/B2: 3.21422	Sterimol/B3: 5.10954
Sterimol/B4: 6.47304	Sterimol/L: 11.7635

Surface and Volume Properties
Accessible surface: 442.14	Positive charged surface: 251.275	Negative charged surface: 190.866	Volume: 229.75
Hydrophobic surface: 339.746	Hydrophilic surface: 102.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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.