MMsINC Database Search


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MMsINC code: MMs03612592

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O(c1ccc(cc1)C)c1nc(N)ccc1

InChI:

InChI=1/C12H12N2O/c1-9-5-7-10(8-6-9)15-12-4-2-3-11(13)14-12/h2-8H,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9628 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.72677	SlogP: 2.76452	Reactive groups: 0

Topological Properties
Globularity: 0.0866738	Sterimol/B1: 3.35799	Sterimol/B2: 3.54029	Sterimol/B3: 3.69582
Sterimol/B4: 4.79662	Sterimol/L: 13.2407

Surface and Volume Properties
Accessible surface: 425.721	Positive charged surface: 266.78	Negative charged surface: 158.941	Volume: 201.875
Hydrophobic surface: 345.475	Hydrophilic surface: 80.246

Pharmacophoric Properties
Hydrogen bond donors: 1	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.