MMsINC Database Search


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MMsINC code: MMs03363484

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

Oc1n(c2c(cccc2)c1C=N)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7713 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.54883	SlogP: 3.33377	Reactive groups: 0

Topological Properties
Globularity: 0.0814229	Sterimol/B1: 3.29716	Sterimol/B2: 3.31284	Sterimol/B3: 5.35033
Sterimol/B4: 5.54565	Sterimol/L: 12.475

Surface and Volume Properties
Accessible surface: 455.703	Positive charged surface: 254.054	Negative charged surface: 196.301	Volume: 236.125
Hydrophobic surface: 348.951	Hydrophilic surface: 106.752

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.