MMsINC Database Search


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MMsINC code: MMs02616806

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

OC(=O)CC(N)Cc1cc(ccc1)C#N

InChI:

InChI=1/C11H12N2O2/c12-7-9-3-1-2-8(4-9)5-10(13)6-11(14)15/h1-4,10H,5-6,13H2,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6817 kcal/mol

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

Topological Properties
Globularity: 0.092261	Sterimol/B1: 2.45107	Sterimol/B2: 3.28621	Sterimol/B3: 3.45995
Sterimol/B4: 6.47922	Sterimol/L: 13.2847

Surface and Volume Properties
Accessible surface: 420.723	Positive charged surface: 245.404	Negative charged surface: 175.319	Volume: 199
Hydrophobic surface: 208.849	Hydrophilic surface: 211.874

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.