MMsINC Database Search


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MMsINC code: MMs01504864

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

SMILES:

o1c(nc(C(OCC#N)=O)c1C)-c1ccccc1

InChI:

InChI=1/C13H10N2O3/c1-9-11(13(16)17-8-7-14)15-12(18-9)10-5-3-2-4-6-10/h2-6H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5001 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -4.11048	SlogP: 2.3304	Reactive groups: 0

Topological Properties
Globularity: 0.00952239	Sterimol/B1: 2.2717	Sterimol/B2: 2.37568	Sterimol/B3: 2.51198
Sterimol/B4: 9.09024	Sterimol/L: 14.0531

Surface and Volume Properties
Accessible surface: 482.665	Positive charged surface: 275.256	Negative charged surface: 207.41	Volume: 226.625
Hydrophobic surface: 323.794	Hydrophilic surface: 158.871

Pharmacophoric Properties
Hydrogen bond donors: 0	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.