MMsINC Database Search


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MMsINC code: MMs02345158

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=Cc1nc2c(cc1CNC(=O)C)cccc2

InChI:

InChI=1/C13H12N2O2/c1-9(17)14-7-11-6-10-4-2-3-5-12(10)15-13(11)8-16/h2-6,8H,7H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9894 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.28594	SlogP: 1.9498	Reactive groups: 1

Topological Properties
Globularity: 0.0715429	Sterimol/B1: 2.22132	Sterimol/B2: 3.56335	Sterimol/B3: 4.46794
Sterimol/B4: 5.81949	Sterimol/L: 14.2852

Surface and Volume Properties
Accessible surface: 448.009	Positive charged surface: 253.172	Negative charged surface: 189.376	Volume: 219
Hydrophobic surface: 307.86	Hydrophilic surface: 140.149

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.