MMsINC Database Search


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MMsINC code: MMs01289218

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

OC(=O)C(NCCC#N)Cc1ccccc1

InChI:

InChI=1/C12H14N2O2/c13-7-4-8-14-11(12(15)16)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,8-9H2,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0727 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.44198	SlogP: 1.18555	Reactive groups: 0

Topological Properties
Globularity: 0.163454	Sterimol/B1: 3.19023	Sterimol/B2: 3.75211	Sterimol/B3: 3.94664
Sterimol/B4: 6.83583	Sterimol/L: 11.8826

Surface and Volume Properties
Accessible surface: 451.367	Positive charged surface: 269.685	Negative charged surface: 181.682	Volume: 218.75
Hydrophobic surface: 278.832	Hydrophilic surface: 172.535

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.