MMsINC Database Search


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MMsINC code: MMs03234401

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\CC

InChI:

InChI=1/C10H12N2O2/c1-2-7-11-12-10(14)8-5-3-4-6-9(8)13/h3-7,13H,2H2,1H3,(H,12,14)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6064 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.61743	SlogP: 1.5178	Reactive groups: 0

Topological Properties
Globularity: 0.0206814	Sterimol/B1: 2.47418	Sterimol/B2: 3.52835	Sterimol/B3: 3.9578
Sterimol/B4: 4.46716	Sterimol/L: 14.5065

Surface and Volume Properties
Accessible surface: 423.618	Positive charged surface: 266.904	Negative charged surface: 156.714	Volume: 187.875
Hydrophobic surface: 283.943	Hydrophilic surface: 139.675

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.