MMsINC Database Search


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MMsINC code: MMs00119145

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(C)c1ccccc1C(=O)Nc1ccncc1

InChI:

InChI=1/C13H12N2O2/c1-17-12-5-3-2-4-11(12)13(16)15-10-6-8-14-9-7-10/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)=76.166 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.14711	SlogP: 2.3425	Reactive groups: 0

Topological Properties
Globularity: 0.0260336	Sterimol/B1: 2.32405	Sterimol/B2: 2.52758	Sterimol/B3: 3.06916
Sterimol/B4: 7.40483	Sterimol/L: 13.4174

Surface and Volume Properties
Accessible surface: 443.498	Positive charged surface: 314.487	Negative charged surface: 129.011	Volume: 221.75
Hydrophobic surface: 390.859	Hydrophilic surface: 52.639

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.