MMsINC Database Search


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MMsINC code: MMs02755290

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O(CC(=O)Nc1c2ncccc2ccc1)C

InChI:

InChI=1/C12H12N2O2/c1-16-8-11(15)14-10-6-2-4-9-5-3-7-13-12(9)10/h2-7H,8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3752 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.31815	SlogP: 1.8197	Reactive groups: 0

Topological Properties
Globularity: 0.0138406	Sterimol/B1: 2.18122	Sterimol/B2: 2.88595	Sterimol/B3: 4.64658
Sterimol/B4: 5.25878	Sterimol/L: 14.3411

Surface and Volume Properties
Accessible surface: 436.11	Positive charged surface: 310.967	Negative charged surface: 119.179	Volume: 209.5
Hydrophobic surface: 366.575	Hydrophilic surface: 69.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.