MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00353939

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C(/C)\C1CC1

InChI:

InChI=1/C12H14N2O2/c1-8(9-6-7-9)13-14-12(16)10-4-2-3-5-11(10)15/h2-5,9,15H,6-7H2,1H3,(H,14,16)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6913 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.02332	SlogP: 1.9079	Reactive groups: 0

Topological Properties
Globularity: 0.0333499	Sterimol/B1: 2.59836	Sterimol/B2: 2.65982	Sterimol/B3: 3.22096
Sterimol/B4: 5.85997	Sterimol/L: 12.9938

Surface and Volume Properties
Accessible surface: 442.53	Positive charged surface: 272.301	Negative charged surface: 170.229	Volume: 216
Hydrophobic surface: 317.072	Hydrophilic surface: 125.458

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.