MMsINC Database Search


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MMsINC code: MMs02815728

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

O(C)c1nc(O)c2c(n1)cccc2

InChI:

InChI=1/C9H8N2O2/c1-13-9-10-7-5-3-2-4-6(7)8(12)11-9/h2-5H,1H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4737 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -2.73585	SlogP: 1.344	Reactive groups: 0

Topological Properties
Globularity: 0.0140781	Sterimol/B1: 2.33475	Sterimol/B2: 2.41104	Sterimol/B3: 3.82846
Sterimol/B4: 4.81809	Sterimol/L: 12.0064

Surface and Volume Properties
Accessible surface: 362.818	Positive charged surface: 236.126	Negative charged surface: 120.441	Volume: 162.5
Hydrophobic surface: 249.068	Hydrophilic surface: 113.75

Pharmacophoric Properties
Hydrogen bond donors: 1	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.