MMsINC Database Search


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MMsINC code: MMs02707844

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

o1cccc1\C=C\C(=O)NCc1ccncc1

InChI:

InChI=1/C13H12N2O2/c16-13(4-3-12-2-1-9-17-12)15-10-11-5-7-14-8-6-11/h1-9H,10H2,(H,15,16)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5266 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.29816	SlogP: 2.2706	Reactive groups: 0

Topological Properties
Globularity: 0.0525922	Sterimol/B1: 3.60128	Sterimol/B2: 3.62178	Sterimol/B3: 3.6234
Sterimol/B4: 4.5835	Sterimol/L: 15.9603

Surface and Volume Properties
Accessible surface: 474.598	Positive charged surface: 289.234	Negative charged surface: 185.364	Volume: 223.875
Hydrophobic surface: 395.498	Hydrophilic surface: 79.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.