MMsINC Database Search


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MMsINC code: MMs03687396

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

o1cncc1-c1ccc(NC(=O)C(C)=C)cc1

InChI:

InChI=1/C13H12N2O2/c1-9(2)13(16)15-11-5-3-10(4-6-11)12-7-14-8-17-12/h3-8H,1H2,2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7876 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -3.30986	SlogP: 2.8562	Reactive groups: 0

Topological Properties
Globularity: 0.0156546	Sterimol/B1: 2.56701	Sterimol/B2: 3.02902	Sterimol/B3: 3.05613
Sterimol/B4: 4.64096	Sterimol/L: 15.7606

Surface and Volume Properties
Accessible surface: 455.112	Positive charged surface: 284.198	Negative charged surface: 170.914	Volume: 223.625
Hydrophobic surface: 312.396	Hydrophilic surface: 142.716

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.