MMsINC Database Search


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MMsINC code: MMs02197288

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O(C)c1ccc(Nc2ccncc2)cc1

InChI:

InChI=1/C12H12N2O/c1-15-12-4-2-10(3-5-12)14-11-6-8-13-9-7-11/h2-9H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.09 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -1.79744	SlogP: 2.8338	Reactive groups: 0

Topological Properties
Globularity: 0.0438643	Sterimol/B1: 2.79951	Sterimol/B2: 3.0224	Sterimol/B3: 3.6811
Sterimol/B4: 4.11715	Sterimol/L: 14.416

Surface and Volume Properties
Accessible surface: 415.446	Positive charged surface: 305.789	Negative charged surface: 109.656	Volume: 202.5
Hydrophobic surface: 369.706	Hydrophilic surface: 45.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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.