MMsINC Database Search


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MMsINC code: MMs02342971

Type: Neutral
Formula: C₉H₅NO₂

SMILES:

O=C1C=Cc2ncccc2C1=O

InChI:

InChI=1/C9H5NO2/c11-8-4-3-7-6(9(8)12)2-1-5-10-7/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6181 kcal/mol

Physical Properties
Molecular Weight: 159.144 g/mol	logS: -1.54414	SlogP: 0.8602	Reactive groups: 1

Topological Properties
Globularity: 0.0171455	Sterimol/B1: 2.44604	Sterimol/B2: 2.46758	Sterimol/B3: 3.95494
Sterimol/B4: 4.32178	Sterimol/L: 9.98576

Surface and Volume Properties
Accessible surface: 321.094	Positive charged surface: 166.788	Negative charged surface: 154.306	Volume: 143.375
Hydrophobic surface: 207.551	Hydrophilic surface: 113.543

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.