MMsINC Database Search


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MMsINC code: MMs02265096

Type: Neutral
Formula: C₈H₈N₂O₂

SMILES:

o1c2c(nc1N)cc(OC)cc2

InChI:

InChI=1/C8H8N2O2/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4666 kcal/mol

Physical Properties
Molecular Weight: 164.164 g/mol	logS: -2.38789	SlogP: 1.4186	Reactive groups: 0

Topological Properties
Globularity: 0.00923452	Sterimol/B1: 2.37387	Sterimol/B2: 2.37525	Sterimol/B3: 3.56593
Sterimol/B4: 4.34198	Sterimol/L: 12.5642

Surface and Volume Properties
Accessible surface: 350.199	Positive charged surface: 245.935	Negative charged surface: 104.264	Volume: 148.875
Hydrophobic surface: 209.504	Hydrophilic surface: 140.695

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

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Ions/Tautomers related molecules: no related molecules available.