MMsINC Database Search


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MMsINC code: MMs00578142

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C1N(c2ccccc2)C(=O)N2C1CCC2

InChI:

InChI=1/C12H12N2O2/c15-11-10-7-4-8-13(10)12(16)14(11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.302 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.30474	SlogP: 1.6176	Reactive groups: 0

Topological Properties
Globularity: 0.0395465	Sterimol/B1: 2.75925	Sterimol/B2: 3.30415	Sterimol/B3: 3.92476
Sterimol/B4: 4.06299	Sterimol/L: 13.2344

Surface and Volume Properties
Accessible surface: 406.002	Positive charged surface: 255.08	Negative charged surface: 150.921	Volume: 202.375
Hydrophobic surface: 337.198	Hydrophilic surface: 68.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.