MMsINC Database Search


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MMsINC code: MMs00060140

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)Nc1cccnc1

InChI:

InChI=1/C13H10N2O3/c16-13(15-10-2-1-5-14-7-10)9-3-4-11-12(6-9)18-8-17-11/h1-7H,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6241 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -2.05183	SlogP: 2.0626	Reactive groups: 0

Topological Properties
Globularity: 0.0153127	Sterimol/B1: 2.20908	Sterimol/B2: 2.4526	Sterimol/B3: 2.93326
Sterimol/B4: 5.27476	Sterimol/L: 15.8282

Surface and Volume Properties
Accessible surface: 443.636	Positive charged surface: 296.934	Negative charged surface: 146.702	Volume: 216.625
Hydrophobic surface: 333.82	Hydrophilic surface: 109.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.