MMsINC Database Search


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MMsINC code: MMs01977702

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(=C1)C

InChI:

InChI=1/C12H12N2O2/c1-9-7-11(15)13-12(16)14(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1455 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.38112	SlogP: 1.9086	Reactive groups: 0

Topological Properties
Globularity: 0.160234	Sterimol/B1: 2.15703	Sterimol/B2: 3.47461	Sterimol/B3: 3.68045
Sterimol/B4: 6.37463	Sterimol/L: 11.9426

Surface and Volume Properties
Accessible surface: 399.181	Positive charged surface: 218.293	Negative charged surface: 180.888	Volume: 203.75
Hydrophobic surface: 276.594	Hydrophilic surface: 122.587

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.