MMsINC Database Search


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MMsINC code: MMs00454054

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C1N(c2c(cccc2)C(N)=C1C(=O)C)C

InChI:

InChI=1/C12H12N2O2/c1-7(15)10-11(13)8-5-3-4-6-9(8)14(2)12(10)16/h3-6H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7756 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.21441	SlogP: 0.9218	Reactive groups: 1

Topological Properties
Globularity: 0.017585	Sterimol/B1: 2.42922	Sterimol/B2: 2.60585	Sterimol/B3: 4.63959
Sterimol/B4: 4.88209	Sterimol/L: 12.4409

Surface and Volume Properties
Accessible surface: 393.582	Positive charged surface: 260.65	Negative charged surface: 132.933	Volume: 203.75
Hydrophobic surface: 299.51	Hydrophilic surface: 94.072

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.