MMsINC Database Search


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MMsINC code: MMs02378343

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

O1C(c2c(nccc2)C1=O)c1ccccc1

InChI:

InChI=1/C13H9NO2/c15-13-11-10(7-4-8-14-11)12(16-13)9-5-2-1-3-6-9/h1-8,12H/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6981 kcal/mol

Physical Properties
Molecular Weight: 211.22 g/mol	logS: -2.55169	SlogP: 2.4369	Reactive groups: 0

Topological Properties
Globularity: 0.17489	Sterimol/B1: 2.79093	Sterimol/B2: 3.89293	Sterimol/B3: 4.55283
Sterimol/B4: 5.2678	Sterimol/L: 11.9218

Surface and Volume Properties
Accessible surface: 402.848	Positive charged surface: 218.252	Negative charged surface: 184.596	Volume: 200
Hydrophobic surface: 311.429	Hydrophilic surface: 91.419

Pharmacophoric Properties
Hydrogen bond donors: 0	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.