MMsINC Database Search


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MMsINC code: MMs02448864

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N\N=C/C=C\C

InChI:

InChI=1/C12H14N2O2/c1-3-4-9-13-14-12(15)10-5-7-11(16-2)8-6-10/h3-9H,1-2H3,(H,14,15)/b4-3-,13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9382 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.64726	SlogP: 1.9869	Reactive groups: 0

Topological Properties
Globularity: 0.00699727	Sterimol/B1: 2.3755	Sterimol/B2: 2.37575	Sterimol/B3: 3.16679
Sterimol/B4: 5.58921	Sterimol/L: 15.6835

Surface and Volume Properties
Accessible surface: 465.759	Positive charged surface: 288.797	Negative charged surface: 176.962	Volume: 220.375
Hydrophobic surface: 352.193	Hydrophilic surface: 113.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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.