MMsINC Database Search


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MMsINC code: MMs02107314

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1ccccc1N

InChI:

InChI=1/C15H12N2O/c16-13-7-3-1-5-10(13)9-12-11-6-2-4-8-14(11)17-15(12)18/h1-9H,16H2,(H,17,18)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4379 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.71356	SlogP: 2.7615	Reactive groups: 0

Topological Properties
Globularity: 0.0401743	Sterimol/B1: 2.12002	Sterimol/B2: 2.54013	Sterimol/B3: 3.46149
Sterimol/B4: 5.74873	Sterimol/L: 14.2791

Surface and Volume Properties
Accessible surface: 443.505	Positive charged surface: 263.161	Negative charged surface: 180.344	Volume: 230.375
Hydrophobic surface: 331.114	Hydrophilic surface: 112.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.