MMsINC Database Search


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MMsINC code: MMs02270007

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)N)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9671 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.7145	SlogP: 1.9937	Reactive groups: 0

Topological Properties
Globularity: 0.0124032	Sterimol/B1: 2.42633	Sterimol/B2: 2.54214	Sterimol/B3: 4.80735
Sterimol/B4: 5.7363	Sterimol/L: 13.568

Surface and Volume Properties
Accessible surface: 436.819	Positive charged surface: 283.747	Negative charged surface: 147.661	Volume: 206.25
Hydrophobic surface: 286.495	Hydrophilic surface: 150.324

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.