MMsINC Database Search


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MMsINC code: MMs00491323

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(C)c1ccccc1C(=O)Nc1ncccc1

InChI:

InChI=1/C13H12N2O2/c1-17-11-7-3-2-6-10(11)13(16)15-12-8-4-5-9-14-12/h2-9H,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3657 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.45837	SlogP: 2.3425	Reactive groups: 0

Topological Properties
Globularity: 0.00508696	Sterimol/B1: 2.35082	Sterimol/B2: 2.39796	Sterimol/B3: 2.53782
Sterimol/B4: 7.46161	Sterimol/L: 13.7443

Surface and Volume Properties
Accessible surface: 446.487	Positive charged surface: 301.703	Negative charged surface: 144.784	Volume: 220.75
Hydrophobic surface: 395.86	Hydrophilic surface: 50.627

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.