MMsINC Database Search


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MMsINC code: MMs02647028

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

OC(C(=O)Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C13H12N2O2/c16-12(10-6-2-1-3-7-10)13(17)15-11-8-4-5-9-14-11/h1-9,12,16H,(H,14,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6249 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.20545	SlogP: 1.8492	Reactive groups: 0

Topological Properties
Globularity: 0.110028	Sterimol/B1: 2.73268	Sterimol/B2: 3.04073	Sterimol/B3: 4.83055
Sterimol/B4: 5.51215	Sterimol/L: 13.2845

Surface and Volume Properties
Accessible surface: 445.378	Positive charged surface: 260.292	Negative charged surface: 185.086	Volume: 220.125
Hydrophobic surface: 356.127	Hydrophilic surface: 89.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.