MMsINC Database Search


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MMsINC code: MMs02616348

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

OC(=O)CC(N)Cc1ccccc1C#N

InChI:

InChI=1/C11H12N2O2/c12-7-9-4-2-1-3-8(9)5-10(13)6-11(14)15/h1-4,10H,5-6,13H2,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7199 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.33996	SlogP: 0.902754	Reactive groups: 0

Topological Properties
Globularity: 0.100757	Sterimol/B1: 2.41684	Sterimol/B2: 3.34317	Sterimol/B3: 3.39189
Sterimol/B4: 6.55075	Sterimol/L: 13.0918

Surface and Volume Properties
Accessible surface: 409.92	Positive charged surface: 231.344	Negative charged surface: 178.576	Volume: 197.875
Hydrophobic surface: 214.222	Hydrophilic surface: 195.698

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.