MMsINC Database Search


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MMsINC code: MMs03889175

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

Oc1c2c([nH]c1C(=N)c1ccccc1)cccc2

InChI:

InChI=1/C15H12N2O/c16-13(10-6-2-1-3-7-10)14-15(18)11-8-4-5-9-12(11)17-14/h1-9,16-18H/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2641 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.73932	SlogP: 3.28967	Reactive groups: 0

Topological Properties
Globularity: 0.0207127	Sterimol/B1: 2.619	Sterimol/B2: 2.7401	Sterimol/B3: 2.92199
Sterimol/B4: 6.01978	Sterimol/L: 14.2241

Surface and Volume Properties
Accessible surface: 456.613	Positive charged surface: 247.234	Negative charged surface: 203.714	Volume: 233.25
Hydrophobic surface: 355.817	Hydrophilic surface: 100.796

Pharmacophoric Properties
Hydrogen bond donors: 3	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.