MMsINC Database Search


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MMsINC code: MMs01665990

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O(c1ccccc1CC)c1ncccn1

InChI:

InChI=1/C12H12N2O/c1-2-10-6-3-4-7-11(10)15-12-13-8-5-9-14-12/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8291 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -3.34788	SlogP: 2.83127	Reactive groups: 0

Topological Properties
Globularity: 0.159078	Sterimol/B1: 2.46518	Sterimol/B2: 2.89757	Sterimol/B3: 3.89336
Sterimol/B4: 7.34784	Sterimol/L: 11.7394

Surface and Volume Properties
Accessible surface: 413.802	Positive charged surface: 277.056	Negative charged surface: 136.747	Volume: 204.125
Hydrophobic surface: 366.495	Hydrophilic surface: 47.307

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.