MMsINC Database Search


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MMsINC code: MMs02191220

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1C=C)C

InChI:

InChI=1/C12H14N2O2/c1-4-10-5-6-11(13-8(2)15)7-12(10)14-9(3)16/h4-7H,1H2,2-3H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1559 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.58702	SlogP: 2.2464	Reactive groups: 0

Topological Properties
Globularity: 0.0276985	Sterimol/B1: 2.68241	Sterimol/B2: 2.79569	Sterimol/B3: 5.22013
Sterimol/B4: 5.51748	Sterimol/L: 12.8376

Surface and Volume Properties
Accessible surface: 446.179	Positive charged surface: 258.312	Negative charged surface: 187.866	Volume: 216
Hydrophobic surface: 317.258	Hydrophilic surface: 128.921

Pharmacophoric Properties
Hydrogen bond donors: 2	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.