MMsINC Database Search


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MMsINC code: MMs02626768

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

o1c(c(nc1C)-c1ccccc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5743 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.72392	SlogP: 3.71202	Reactive groups: 0

Topological Properties
Globularity: 0.121046	Sterimol/B1: 3.11917	Sterimol/B2: 3.36915	Sterimol/B3: 3.59899
Sterimol/B4: 7.8403	Sterimol/L: 12.2894

Surface and Volume Properties
Accessible surface: 455.505	Positive charged surface: 300.581	Negative charged surface: 154.924	Volume: 234.625
Hydrophobic surface: 406.676	Hydrophilic surface: 48.829

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.