MMsINC Database Search


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MMsINC code: MMs01731594

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1CC#N)CC

InChI:

InChI=1/C13H12N2O2/c1-2-17-13(16)12-10(7-8-14)9-5-3-4-6-11(9)15-12/h3-6,15H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6215 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.94904	SlogP: 2.41065	Reactive groups: 0

Topological Properties
Globularity: 0.0340708	Sterimol/B1: 2.58381	Sterimol/B2: 3.55417	Sterimol/B3: 3.82585
Sterimol/B4: 6.66991	Sterimol/L: 14.2913

Surface and Volume Properties
Accessible surface: 457.528	Positive charged surface: 275.516	Negative charged surface: 177.722	Volume: 222
Hydrophobic surface: 296.844	Hydrophilic surface: 160.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.