MMsINC Database Search


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MMsINC code: MMs02673424

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

O(C(=O)c1cccnc1)c1ccccc1OC

InChI:

InChI=1/C13H11NO3/c1-16-11-6-2-3-7-12(11)17-13(15)10-5-4-8-14-9-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8179 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -2.29118	SlogP: 2.3094	Reactive groups: 0

Topological Properties
Globularity: 0.0786973	Sterimol/B1: 2.38744	Sterimol/B2: 3.39037	Sterimol/B3: 3.78228
Sterimol/B4: 7.29257	Sterimol/L: 14.0022

Surface and Volume Properties
Accessible surface: 450.213	Positive charged surface: 306.265	Negative charged surface: 143.948	Volume: 219.125
Hydrophobic surface: 401.418	Hydrophilic surface: 48.795

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.