MMsINC Database Search


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MMsINC code: MMs03447237

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

Oc1ccc(cc1)\C=C(\C(=O)NCC)/C#N

InChI:

InChI=1/C12H12N2O2/c1-2-14-12(16)10(8-13)7-9-3-5-11(15)6-4-9/h3-7,15H,2H2,1H3,(H,14,16)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9509 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.38905	SlogP: 1.43528	Reactive groups: 0

Topological Properties
Globularity: 0.0608779	Sterimol/B1: 2.73405	Sterimol/B2: 2.75798	Sterimol/B3: 3.20077
Sterimol/B4: 6.8409	Sterimol/L: 12.7831

Surface and Volume Properties
Accessible surface: 444.483	Positive charged surface: 273.801	Negative charged surface: 170.681	Volume: 211.25
Hydrophobic surface: 273.066	Hydrophilic surface: 171.417

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.