MMsINC Database Search


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MMsINC code: MMs00599004

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8068 kcal/mol

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

Topological Properties
Globularity: 0.0132981	Sterimol/B1: 2.38507	Sterimol/B2: 2.68956	Sterimol/B3: 2.74589
Sterimol/B4: 5.29275	Sterimol/L: 15.7067

Surface and Volume Properties
Accessible surface: 453.753	Positive charged surface: 312.761	Negative charged surface: 140.992	Volume: 220.125
Hydrophobic surface: 389.839	Hydrophilic surface: 63.914

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.