MMsINC Database Search


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MMsINC code: MMs01006355

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

o1nc(cc1C(=O)NCCc1ccccc1)C

InChI:

InChI=1/C13H14N2O2/c1-10-9-12(17-15-10)13(16)14-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6983 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.47304	SlogP: 1.95549	Reactive groups: 0

Topological Properties
Globularity: 0.0415596	Sterimol/B1: 3.36766	Sterimol/B2: 3.42025	Sterimol/B3: 3.61968
Sterimol/B4: 3.6205	Sterimol/L: 16.9374

Surface and Volume Properties
Accessible surface: 479.557	Positive charged surface: 281.429	Negative charged surface: 198.128	Volume: 228.125
Hydrophobic surface: 401.342	Hydrophilic surface: 78.215

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.