MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00879610

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O=C1c2c(NC1=O)cccc2C

InChI:

InChI=1/C9H7NO2/c1-5-3-2-4-6-7(5)8(11)9(12)10-6/h2-4H,1H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7109 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -2.51464	SlogP: 1.12982	Reactive groups: 0

Topological Properties
Globularity: 0.0213699	Sterimol/B1: 2.10313	Sterimol/B2: 2.51229	Sterimol/B3: 3.00219
Sterimol/B4: 6.07379	Sterimol/L: 9.75176

Surface and Volume Properties
Accessible surface: 327.749	Positive charged surface: 177.359	Negative charged surface: 150.39	Volume: 146.375
Hydrophobic surface: 202.899	Hydrophilic surface: 124.85

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.