MMsINC Database Search


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MMsINC code: MMs02636637

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

Oc1cc2c(NC(=CC2=O)C)cc1

InChI:

InChI=1/C10H9NO2/c1-6-4-10(13)8-5-7(12)2-3-9(8)11-6/h2-5,12H,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8957 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.85187	SlogP: 1.9042	Reactive groups: 1

Topological Properties
Globularity: 0.0145805	Sterimol/B1: 2.36317	Sterimol/B2: 2.38618	Sterimol/B3: 3.6755
Sterimol/B4: 5.14606	Sterimol/L: 11.6591

Surface and Volume Properties
Accessible surface: 355.128	Positive charged surface: 203.403	Negative charged surface: 151.725	Volume: 164.5
Hydrophobic surface: 245.398	Hydrophilic surface: 109.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.