MMsINC Database Search


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MMsINC code: MMs00848026

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ncccc1

InChI:

InChI=1/C13H12N2O2/c1-17-11-6-4-5-10(9-11)13(16)15-12-7-2-3-8-14-12/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)=59.5234 kcal/mol

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

Topological Properties
Globularity: 0.00395047	Sterimol/B1: 2.36579	Sterimol/B2: 2.38297	Sterimol/B3: 3.23183
Sterimol/B4: 5.25475	Sterimol/L: 15.6892

Surface and Volume Properties
Accessible surface: 457.633	Positive charged surface: 301.668	Negative charged surface: 155.965	Volume: 221.125
Hydrophobic surface: 392.173	Hydrophilic surface: 65.46

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.