MMsINC Database Search


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MMsINC code: MMs00074794

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O1C(Nc2ncccc2)c2c(cccc2)C1=O

InChI:

InChI=1/C13H10N2O2/c16-13-10-6-2-1-5-9(10)12(17-13)15-11-7-3-4-8-14-11/h1-8,12H,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2936 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -2.41366	SlogP: 2.4582	Reactive groups: 0

Topological Properties
Globularity: 0.066953	Sterimol/B1: 2.48427	Sterimol/B2: 2.7659	Sterimol/B3: 3.59274
Sterimol/B4: 6.60255	Sterimol/L: 14.044

Surface and Volume Properties
Accessible surface: 428.213	Positive charged surface: 249.13	Negative charged surface: 179.083	Volume: 210.75
Hydrophobic surface: 317.843	Hydrophilic surface: 110.37

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