MMsINC Database Search


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MMsINC code: MMs02616618

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

OC(=O)C1(NCCC1)Cc1cc(ccc1)C#N

InChI:

InChI=1/C13H14N2O2/c14-9-11-4-1-3-10(7-11)8-13(12(16)17)5-2-6-15-13/h1,3-4,7,15H,2,5-6,8H2,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0802 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.086	SlogP: 1.30755	Reactive groups: 0

Topological Properties
Globularity: 0.145846	Sterimol/B1: 3.20173	Sterimol/B2: 3.20429	Sterimol/B3: 3.61686
Sterimol/B4: 6.6206	Sterimol/L: 11.8534

Surface and Volume Properties
Accessible surface: 433.247	Positive charged surface: 273.612	Negative charged surface: 159.635	Volume: 224.875
Hydrophobic surface: 271.546	Hydrophilic surface: 161.701

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.